(5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C20H26O2 — CID 42628180

IUPAC(5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C20H26O2/c1-3-4-5-6-7-8-16-13-18(15-19(21)14-16)17-9-11-20(22-2)12-10-17/h7-12,14,18H,3-6,13,15H2,1-2H3/b8-7+/t18-/m1/s1
InChIKeyPCVOKSXHZDADSC-LKGOPFMKSA-N
MW298.43 g/mol
LogP5.20
Rot. Bonds7

About (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one

(5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 42628180) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID42628180
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1
InChIInChI=1S/C20H26O2/c1-3-4-5-6-7-8-16-13-18(15-19(21)14-16)17-9-11-20(22-2)12-10-17/h7-12,14,18H,3-6,13,15H2,1-2H3/b8-7+/t18-/m1/s1
InChIKeyPCVOKSXHZDADSC-LKGOPFMKSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 42628180) is (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one is CCCCC/C=C/C1=CC(=O)C[C@H](c2ccc(OC)cc2)C1.
What is the InChIKey of (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is PCVOKSXHZDADSC-LKGOPFMKSA-N. The full InChI is InChI=1S/C20H26O2/c1-3-4-5-6-7-8-16-13-18(15-19(21)14-16)17-9-11-20(22-2)12-10-17/h7-12,14,18H,3-6,13,15H2,1-2H3/b8-7+/t18-/m1/s1.
What are the key properties of (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 298.43 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(E)-hept-1-enyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 42628180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).