methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate

C21H32O3 — CID 162927648

IUPACmethyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate
SMILESC=C[C@]1(C)CC[C@@H](/C(=C/C=C/C(C)(C)O)C(=O)OC)C[C@H]1C(=C)C
InChIInChI=1S/C21H32O3/c1-8-21(6)13-11-16(14-18(21)15(2)3)17(19(22)24-7)10-9-12-20(4,5)23/h8-10,12,16,18,23H,1-2,11,13-14H2,3-7H3/b12-9+,17-10-/t16-,18+,21-/m1/s1
InChIKeyPBIJNALJZZMONL-WNLFQOQASA-N
MW332.48 g/mol
LogP4.60
Rot. Bonds6

About methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate

methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate (PubChem CID 162927648) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate
PubChem CID162927648
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Namemethyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate
SMILESC=C[C@]1(C)CC[C@@H](/C(=C/C=C/C(C)(C)O)C(=O)OC)C[C@H]1C(=C)C
InChIInChI=1S/C21H32O3/c1-8-21(6)13-11-16(14-18(21)15(2)3)17(19(22)24-7)10-9-12-20(4,5)23/h8-10,12,16,18,23H,1-2,11,13-14H2,3-7H3/b12-9+,17-10-/t16-,18+,21-/m1/s1
InChIKeyPBIJNALJZZMONL-WNLFQOQASA-N
XLogP4.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate with MolForge

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Related Compounds

1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 73189550
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
[(3S)-6-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
CID 163059972
(1S,2S,4R)-1-ethenyl-4-[3-(2-methoxyethoxy)prop-1-en-2-yl]-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 44571138
[2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-5,6-dihydroxy-6-methylhept-2-enyl] acetate
CID 74051503
3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one
CID 74052518
(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol
CID 102289482
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
CID 15143900
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 118707515
1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane
CID 163061333

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate (CID 162927648) is methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate is C=C[C@]1(C)CC[C@@H](/C(=C/C=C/C(C)(C)O)C(=O)OC)C[C@H]1C(=C)C.
What is the InChIKey of methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate?
The InChIKey is PBIJNALJZZMONL-WNLFQOQASA-N. The full InChI is InChI=1S/C21H32O3/c1-8-21(6)13-11-16(14-18(21)15(2)3)17(19(22)24-7)10-9-12-20(4,5)23/h8-10,12,16,18,23H,1-2,11,13-14H2,3-7H3/b12-9+,17-10-/t16-,18+,21-/m1/s1.
What are the key properties of methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate?
methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate has a molecular weight of 332.48 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate is sourced from PubChem (CID 162927648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).