carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one

C71H80O21 — CID 158152228

About carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one

carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one (PubChem CID 158152228) has the molecular formula C71H80O21 and a molecular weight of 1269.40 g/mol. Its IUPAC name is carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one.

Molecular Properties

• Compound Name: carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one
• PubChem CID: 158152228
• Molecular Formula: C71H80O21
• Molecular Weight: 1269.40 g/mol
• Exact Mass: 1268.52
• IUPAC Name: carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one
• SMILES: C.CC(=O)/C=C/c1ccc(O)c(CO)c1.CC(=O)/C=C/c1ccc(O)c(O)c1.CC(=O)/C=C/c1ccc(O)cc1.CC(=O)/C=C/c1ccccc1.COc1cc(/C=C/C(C)=O)cc(CO)c1O.C[C@H]1C[C@@H](O)C[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O.O=C=O
• InChI: InChI=1S/C16H20O6.C12H14O4.C11H12O3.C10H10O3.C10H10O2.C10H10O.CO2.CH4/c1-9-6-11(17)8-14(16(9)21)22-15(20)5-3-10-2-4-12(18)13(19)7-10;1-8(14)3-4-9-5-10(7-13)12(15)11(6-9)16-2;1-8(13)2-3-9-4-5-11(14)10(6-9)7-12;1-7(11)2-3-8-4-5-9(12)10(13)6-8;1-8(11)2-3-9-4-6-10(12)7-5-9;1-9(11)7-8-10-5-3-2-4-6-10;2-1-3;/h2-5,7,9,11,14,16-19,21H,6,8H2,1H3;3-6,13,15H,7H2,1-2H3;2-6,12,14H,7H2,1H3;2-6,12-13H,1H3;2-7,12H,1H3;2-8H,1H3;;1H4/b5-3+;4-3+;3*3-2+;8-7+;;/t9-,11+,14-,16-;;;;;;;/m0......./s1
• InChIKey: FVGFECKQKNEFMB-FKVNTWQRSA-N
• XLogP: 10.19
• TPSA: 377.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1269.40
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one?

The IUPAC name of carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one (CID 158152228) is carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one.

What is the SMILES notation for carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one?

The canonical SMILES for carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one is C.CC(=O)/C=C/c1ccc(O)c(CO)c1.CC(=O)/C=C/c1ccc(O)c(O)c1.CC(=O)/C=C/c1ccc(O)cc1.CC(=O)/C=C/c1ccccc1.COc1cc(/C=C/C(C)=O)cc(CO)c1O.C[C@H]1C[C@@H](O)C[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O.O=C=O.

What is the InChIKey of carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one?

The InChIKey is FVGFECKQKNEFMB-FKVNTWQRSA-N. The full InChI is InChI=1S/C16H20O6.C12H14O4.C11H12O3.C10H10O3.C10H10O2.C10H10O.CO2.CH4/c1-9-6-11(17)8-14(16(9)21)22-15(20)5-3-10-2-4-12(18)13(19)7-10;1-8(14)3-4-9-5-10(7-13)12(15)11(6-9)16-2;1-8(13)2-3-9-4-5-11(14)10(6-9)7-12;1-7(11)2-3-8-4-5-9(12)10(13)6-8;1-8(11)2-3-9-4-6-10(12)7-5-9;1-9(11)7-8-10-5-3-2-4-6-10;2-1-3;/h2-5,7,9,11,14,16-19,21H,6,8H2,1H3;3-6,13,15H,7H2,1-2H3;2-6,12,14H,7H2,1H3;2-6,12-13H,1H3;2-7,12H,1H3;2-8H,1H3;;1H4/b5-3+;4-3+;3*3-2+;8-7+;;/t9-,11+,14-,16-;;;;;;;/m0......./s1.

What are the key properties of carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one?

carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one has a molecular weight of 1269.40 g/mol, XLogP of 10.19, 16 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;[(1S,2S,3S,5R)-2,5-dihydroxy-3-methylcyclohexyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate;(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)-5-methoxyphenyl]but-3-en-2-one;(E)-4-[4-hydroxy-3-(hydroxymethyl)phenyl]but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one;methane;(E)-4-phenylbut-3-en-2-one is sourced from PubChem (CID 158152228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).