6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one

C16H26O3 — CID 14633007

IUPAC6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
SMILESCOC1(C)C=CC(C(C)CC(=O)C=C(C)C)CC1O
InChIInChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3
InChIKeyXQXANAYBQDKOBU-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.89
Rot. Bonds5

About 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one

6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one (PubChem CID 14633007) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one.

Molecular Properties

Compound Name6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
PubChem CID14633007
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one
SMILESCOC1(C)C=CC(C(C)CC(=O)C=C(C)C)CC1O
InChIInChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3
InChIKeyXQXANAYBQDKOBU-UHFFFAOYSA-N
XLogP2.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.89
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
The IUPAC name of 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one (CID 14633007) is 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one.
What is the SMILES notation for 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
The canonical SMILES for 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one is COC1(C)C=CC(C(C)CC(=O)C=C(C)C)CC1O.
What is the InChIKey of 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
The InChIKey is XQXANAYBQDKOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)8-14(17)9-12(3)13-6-7-16(4,19-5)15(18)10-13/h6-8,12-13,15,18H,9-10H2,1-5H3.
What are the key properties of 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one?
6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one has a molecular weight of 266.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-hydroxy-4-methoxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one is sourced from PubChem (CID 14633007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).