1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one

C29H36O — CID 124527033

IUPAC1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one
SMILESCC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1
InChIInChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3/t27-,28-/m1/s1
InChIKeyNXIXBHMKUKUWCV-VSGBNLITSA-N
MW400.61 g/mol
LogP7.52
Rot. Bonds10

About 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one

1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one (PubChem CID 124527033) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one
PubChem CID124527033
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one
SMILESCC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1
InChIInChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3/t27-,28-/m1/s1
InChIKeyNXIXBHMKUKUWCV-VSGBNLITSA-N
XLogP7.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzyl acetone
CID 17355
Phenylacetone
CID 7678
Diphenylcyclopropenone
CID 65057
Cyclohexyl phenyl ketone
CID 12837
1,3-Diphenyl-2-propanone
CID 7593
4-Methyl-1-phenyl-2-pentanone
CID 219672
4-(p-Tolyl)-2-butanone
CID 5463908
(+)-Turmerone
CID 160512
2,6-Dibenzylidenecyclohexanone
CID 1550330
2-Cyclohexen-1-one, 3-phenyl-
CID 82567
2-Methyl-6-(4-methylphenyl)hept-2-en-4-one
CID 558221
3-Benzyl-4-heptanone
CID 5463905

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one (CID 124527033) is 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one is CC(C)=CCCC1=CC[C@@H](C(=O)CCc2ccccc2)[C@H](CCc2ccccc2)C1.
What is the InChIKey of 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one?
The InChIKey is NXIXBHMKUKUWCV-VSGBNLITSA-N. The full InChI is InChI=1S/C29H36O/c1-23(2)10-9-15-26-17-20-28(29(30)21-18-25-13-7-4-8-14-25)27(22-26)19-16-24-11-5-3-6-12-24/h3-8,10-14,17,27-28H,9,15-16,18-22H2,1-2H3/t27-,28-/m1/s1.
What are the key properties of 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one?
1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one has a molecular weight of 400.61 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R)-4-(4-methylpent-3-enyl)-6-(2-phenylethyl)cyclohex-3-en-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 124527033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).