(E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one

C15H24O2 — CID 162906917

IUPAC(E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one
SMILESCC1=CC[C@H](/C(C)=C/C(=O)CC(C)(C)O)CC1
InChIInChI=1S/C15H24O2/c1-11-5-7-13(8-6-11)12(2)9-14(16)10-15(3,4)17/h5,9,13,17H,6-8,10H2,1-4H3/b12-9+/t13-/m0/s1
InChIKeyVETWBGGPKLAQQE-SRXBQZRASA-N
MW236.35 g/mol
LogP3.41
Rot. Bonds4

About (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one

(E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one (PubChem CID 162906917) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one.

Molecular Properties

Compound Name(E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one
PubChem CID162906917
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one
SMILESCC1=CC[C@H](/C(C)=C/C(=O)CC(C)(C)O)CC1
InChIInChI=1S/C15H24O2/c1-11-5-7-13(8-6-11)12(2)9-14(16)10-15(3,4)17/h5,9,13,17H,6-8,10H2,1-4H3/b12-9+/t13-/m0/s1
InChIKeyVETWBGGPKLAQQE-SRXBQZRASA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.41
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one?
The IUPAC name of (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one (CID 162906917) is (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one.
What is the SMILES notation for (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one?
The canonical SMILES for (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one is CC1=CC[C@H](/C(C)=C/C(=O)CC(C)(C)O)CC1.
What is the InChIKey of (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one?
The InChIKey is VETWBGGPKLAQQE-SRXBQZRASA-N. The full InChI is InChI=1S/C15H24O2/c1-11-5-7-13(8-6-11)12(2)9-14(16)10-15(3,4)17/h5,9,13,17H,6-8,10H2,1-4H3/b12-9+/t13-/m0/s1.
What are the key properties of (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one?
(E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one has a molecular weight of 236.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-2-en-4-one is sourced from PubChem (CID 162906917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).