(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate

C20H30O4 — CID 73067247

IUPAC(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate
SMILESC=CC1(C)CCC(C(C)=O)C(OC(=O)C=CC(C)(C)O)C1C(=C)C
InChIInChI=1S/C20H30O4/c1-8-20(7)12-9-15(14(4)21)18(17(20)13(2)3)24-16(22)10-11-19(5,6)23/h8,10-11,15,17-18,23H,1-2,9,12H2,3-7H3
InChIKeyPQQBWZPCMSAPQA-UHFFFAOYSA-N
MW334.46 g/mol
LogP3.61
Rot. Bonds6

About (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate

(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate (PubChem CID 73067247) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate.

Molecular Properties

Compound Name(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate
PubChem CID73067247
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate
SMILESC=CC1(C)CCC(C(C)=O)C(OC(=O)C=CC(C)(C)O)C1C(=C)C
InChIInChI=1S/C20H30O4/c1-8-20(7)12-9-15(14(4)21)18(17(20)13(2)3)24-16(22)10-11-19(5,6)23/h8,10-11,15,17-18,23H,1-2,9,12H2,3-7H3
InChIKeyPQQBWZPCMSAPQA-UHFFFAOYSA-N
XLogP3.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-[(3S,3aS,6R,7R,7aR)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-1-benzofuran-2-ylidene]acetaldehyde
CID 162988386
(1R,2R,3R,6S)-3-ethenyl-3-methyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-ol
CID 101280480
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
(1S,2R,3S,6S)-3-ethenyl-3-methyl-2-phenyl-6-prop-1-en-2-ylcyclohexan-1-ol
CID 11357317
[(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,3R)-1-ethenyl-1-methyl-3-propan-2-yl-2-prop-1-en-2-ylcyclohexane
CID 163017053
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
[(1S,2S,4S,5S)-5-ethenyl-2-(2-hydroxypropan-2-yl)-5-methyl-4-prop-1-en-2-ylcyclohexyl] acetate
CID 14138886
methyl 2-[(3S,3aS,6S,7R,7aS)-6-ethenyl-3,6-dimethyl-2-oxo-3,3a,4,5,7,7a-hexahydro-1-benzofuran-7-yl]prop-2-enoate
CID 11161755
(3E)-2,5-dimethylhexa-3,5-dien-2-ol
CID 12625790
ethyl 2-ethenyl-2-methylcyclobutane-1-carboxylate
CID 21494881
1-[(1R,2S,5R)-5-[(E)-3,3-dimethylbut-1-enyl]-2-hydroxy-2-methylcyclopentyl]ethanone
CID 102588819

Frequently Asked Questions

What is the IUPAC name of (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate?
The IUPAC name of (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate (CID 73067247) is (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate.
What is the SMILES notation for (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate?
The canonical SMILES for (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate is C=CC1(C)CCC(C(C)=O)C(OC(=O)C=CC(C)(C)O)C1C(=C)C.
What is the InChIKey of (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate?
The InChIKey is PQQBWZPCMSAPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-8-20(7)12-9-15(14(4)21)18(17(20)13(2)3)24-16(22)10-11-19(5,6)23/h8,10-11,15,17-18,23H,1-2,9,12H2,3-7H3.
What are the key properties of (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate?
(6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate has a molecular weight of 334.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyl-3-ethenyl-3-methyl-2-prop-1-en-2-ylcyclohexyl) 4-hydroxy-4-methylpent-2-enoate is sourced from PubChem (CID 73067247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).