(4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane

C21H30 — CID 163839701

IUPAC(4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane
SMILESC/C=C/C12CCC(C)C1C(C(C)C(C)c1ccccc1)C2
InChIInChI=1S/C21H30/c1-5-12-21-13-11-15(2)20(21)19(14-21)17(4)16(3)18-9-7-6-8-10-18/h5-10,12,15-17,19-20H,11,13-14H2,1-4H3/b12-5+
InChIKeyOKVYLIXTGDAGRF-LFYBBSHMSA-N
MW282.47 g/mol
LogP6.05
Rot. Bonds4

About (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane

(4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane (PubChem CID 163839701) has the molecular formula C21H30 and a molecular weight of 282.47 g/mol. Its IUPAC name is (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane
PubChem CID163839701
Molecular FormulaC21H30
Molecular Weight282.47 g/mol
Exact Mass282.23
IUPAC Name(4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane
SMILESC/C=C/C12CCC(C)C1C(C(C)C(C)c1ccccc1)C2
InChIInChI=1S/C21H30/c1-5-12-21-13-11-15(2)20(21)19(14-21)17(4)16(3)18-9-7-6-8-10-18/h5-10,12,15-17,19-20H,11,13-14H2,1-4H3/b12-5+
InChIKeyOKVYLIXTGDAGRF-LFYBBSHMSA-N
XLogP6.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane with MolForge

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Related Compounds

[(1R)-1-[2-methyl-2-[(Z)-prop-1-enyl]cyclopropyl]ethyl]benzene
CID 144703785
1,1-diphenylpropan-2-ylbenzene
CID 3664636
ethane;[(2S)-3-phenylbutan-2-yl]benzene
CID 143602107
[(Z)-pent-3-en-2-yl]benzene
CID 12697650
4-benzhydryl-3-methylpiperidine
CID 56617151
1-(1-phenylethyl)cyclopropan-1-amine;hydrochloride
CID 138987875
[(2E,5E)-hepta-2,5-dien-4-yl]benzene
CID 102268055
1,1-dihydroperoxypropan-2-ylbenzene
CID 135041472
(E)-3-phenylbut-1-en-1-amine
CID 22024726
methane;3-methylbutan-2-ylbenzene;3-methylbutan-2-ylcyclohexane
CID 162170584
(5S)-2,2-dimethyl-5-[(E,1S)-1-phenylbut-2-enyl]oxolane
CID 101378535
1-(1-phenylcyclopropyl)-2-pyridin-4-ylpropan-1-ol
CID 66461680

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane?
The IUPAC name of (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane (CID 163839701) is (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane.
What is the SMILES notation for (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane?
The canonical SMILES for (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane is C/C=C/C12CCC(C)C1C(C(C)C(C)c1ccccc1)C2.
What is the InChIKey of (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane?
The InChIKey is OKVYLIXTGDAGRF-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H30/c1-5-12-21-13-11-15(2)20(21)19(14-21)17(4)16(3)18-9-7-6-8-10-18/h5-10,12,15-17,19-20H,11,13-14H2,1-4H3/b12-5+.
What are the key properties of (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane?
(4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane has a molecular weight of 282.47 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-6-(3-phenylbutan-2-yl)-1-[(E)-prop-1-enyl]bicyclo[3.2.0]heptane is sourced from PubChem (CID 163839701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).