[(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate

C22H36O3 — CID 24838612

IUPAC[(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate
SMILESC=CC1(C)CCC(C(C)(O)C(/C=C/C(C)C)OC(C)=O)CC1C(=C)C
InChIInChI=1S/C22H36O3/c1-9-21(7)13-12-18(14-19(21)16(4)5)22(8,24)20(25-17(6)23)11-10-15(2)3/h9-11,15,18-20,24H,1,4,12-14H2,2-3,5-8H3/b11-10+
InChIKeyQGWROWLOTPMSKA-ZHACJKMWSA-N
MW348.53 g/mol
LogP5.07
Rot. Bonds7

About [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate

[(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate (PubChem CID 24838612) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate
PubChem CID24838612
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate
SMILESC=CC1(C)CCC(C(C)(O)C(/C=C/C(C)C)OC(C)=O)CC1C(=C)C
InChIInChI=1S/C22H36O3/c1-9-21(7)13-12-18(14-19(21)16(4)5)22(8,24)20(25-17(6)23)11-10-15(2)3/h9-11,15,18-20,24H,1,4,12-14H2,2-3,5-8H3/b11-10+
InChIKeyQGWROWLOTPMSKA-ZHACJKMWSA-N
XLogP5.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate?
The IUPAC name of [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate (CID 24838612) is [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate.
What is the SMILES notation for [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate?
The canonical SMILES for [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate is C=CC1(C)CCC(C(C)(O)C(/C=C/C(C)C)OC(C)=O)CC1C(=C)C.
What is the InChIKey of [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate?
The InChIKey is QGWROWLOTPMSKA-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H36O3/c1-9-21(7)13-12-18(14-19(21)16(4)5)22(8,24)20(25-17(6)23)11-10-15(2)3/h9-11,15,18-20,24H,1,4,12-14H2,2-3,5-8H3/b11-10+.
What are the key properties of [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate?
[(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-hydroxy-6-methylhept-4-en-3-yl] acetate is sourced from PubChem (CID 24838612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).