1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene

C22H32 — CID 163663337

IUPAC1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene
SMILESCC/C=C\CC(C)[C@H]1CC(C(C)c2ccccc2)=CC[C@H]1C
InChIInChI=1S/C22H32/c1-5-6-8-11-17(2)22-16-21(15-14-18(22)3)19(4)20-12-9-7-10-13-20/h6-10,12-13,15,17-19,22H,5,11,14,16H2,1-4H3/b8-6-/t17?,18-,19?,22-/m1/s1
InChIKeyIWGMRHMJIHJDDK-WBDLSNQQSA-N
MW296.50 g/mol
LogP6.76
Rot. Bonds6

About 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene

1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene (PubChem CID 163663337) has the molecular formula C22H32 and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene.

Molecular Properties

Compound Name1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene
PubChem CID163663337
Molecular FormulaC22H32
Molecular Weight296.50 g/mol
Exact Mass296.25
IUPAC Name1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene
SMILESCC/C=C\CC(C)[C@H]1CC(C(C)c2ccccc2)=CC[C@H]1C
InChIInChI=1S/C22H32/c1-5-6-8-11-17(2)22-16-21(15-14-18(22)3)19(4)20-12-9-7-10-13-20/h6-10,12-13,15,17-19,22H,5,11,14,16H2,1-4H3/b8-6-/t17?,18-,19?,22-/m1/s1
InChIKeyIWGMRHMJIHJDDK-WBDLSNQQSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-fluorohex-3-enyl]benzene
CID 132568386
2-benzhydrylpent-2-en-1-ol
CID 154240876
(E)-1,1-diphenylhex-3-en-2-one
CID 67801120
1-phenylethylbenzene
CID 142851428
1-phenylethylbenzene
CID 11918
[(3E,7Z)-deca-3,7-dien-2-yl]benzene
CID 123551652
ethanamine;1-phenylethylbenzene
CID 19985218
(Z,1S,6R)-1-phenylhept-3-ene-1,6-diol
CID 135057186
1-phenylethylbenzene;stibane
CID 174965918
ethane;1-phenylethylbenzene
CID 164998811
cumene;hydrogen peroxide
CID 21225480
1-(4-methylcyclohexa-1,5-dien-1-yl)ethylbenzene
CID 154542947

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene?
The IUPAC name of 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene (CID 163663337) is 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene.
What is the SMILES notation for 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene?
The canonical SMILES for 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene is CC/C=C\CC(C)[C@H]1CC(C(C)c2ccccc2)=CC[C@H]1C.
What is the InChIKey of 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene?
The InChIKey is IWGMRHMJIHJDDK-WBDLSNQQSA-N. The full InChI is InChI=1S/C22H32/c1-5-6-8-11-17(2)22-16-21(15-14-18(22)3)19(4)20-12-9-7-10-13-20/h6-10,12-13,15,17-19,22H,5,11,14,16H2,1-4H3/b8-6-/t17?,18-,19?,22-/m1/s1.
What are the key properties of 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene?
1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene has a molecular weight of 296.50 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,5R)-5-[(Z)-hept-4-en-2-yl]-4-methylcyclohexen-1-yl]ethylbenzene is sourced from PubChem (CID 163663337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).