(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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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).