(3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one

C18H26O2 — CID 11403096

IUPAC(3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one
SMILESCC(=O)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C
InChIInChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-11,16-17,20H,12H2,1-5H3/b8-6+,10-9+,13-7+/t16-,17-/m0/s1
InChIKeyVFISUJDCZMSIKT-QNPHLTMISA-N
MW274.40 g/mol
LogP3.99
Rot. Bonds4

About (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one

(3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one (PubChem CID 11403096) has the molecular formula C18H26O2 and a molecular weight of 274.40 g/mol. Its IUPAC name is (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one
PubChem CID11403096
Molecular FormulaC18H26O2
Molecular Weight274.40 g/mol
Exact Mass274.19
IUPAC Name(3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one
SMILESCC(=O)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C
InChIInChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-11,16-17,20H,12H2,1-5H3/b8-6+,10-9+,13-7+/t16-,17-/m0/s1
InChIKeyVFISUJDCZMSIKT-QNPHLTMISA-N
XLogP3.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one?
The IUPAC name of (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one (CID 11403096) is (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one.
What is the SMILES notation for (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one?
The canonical SMILES for (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one is CC(=O)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C.
What is the InChIKey of (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one?
The InChIKey is VFISUJDCZMSIKT-QNPHLTMISA-N. The full InChI is InChI=1S/C18H26O2/c1-13(7-6-8-15(3)19)9-10-17-14(2)11-16(20)12-18(17,4)5/h6-11,16-17,20H,12H2,1-5H3/b8-6+,10-9+,13-7+/t16-,17-/m0/s1.
What are the key properties of (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one?
(3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one has a molecular weight of 274.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E)-8-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-6-methylocta-3,5,7-trien-2-one is sourced from PubChem (CID 11403096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).