1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene

C28H44 — CID 139753529

IUPAC1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene
SMILESC=CCCC1CCC(C2CCC(C[C@@H](C)c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C28H44/c1-4-6-8-24-11-17-27(18-12-24)28-19-13-25(14-20-28)21-22(3)26-15-9-23(7-5-2)10-16-26/h4,9-10,15-16,22,24-25,27-28H,1,5-8,11-14,17-21H2,2-3H3/t22-,24?,25?,27?,28?/m1/s1
InChIKeyBLIFOEBIXNZVSF-FWIUKZLTSA-N
MW380.66 g/mol
LogP8.71
Rot. Bonds9

About 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene

1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene (PubChem CID 139753529) has the molecular formula C28H44 and a molecular weight of 380.66 g/mol. Its IUPAC name is 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene.

Molecular Properties

Compound Name1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene
PubChem CID139753529
Molecular FormulaC28H44
Molecular Weight380.66 g/mol
Exact Mass380.34
IUPAC Name1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene
SMILESC=CCCC1CCC(C2CCC(C[C@@H](C)c3ccc(CCC)cc3)CC2)CC1
InChIInChI=1S/C28H44/c1-4-6-8-24-11-17-27(18-12-24)28-19-13-25(14-20-28)21-22(3)26-15-9-23(7-5-2)10-16-26/h4,9-10,15-16,22,24-25,27-28H,1,5-8,11-14,17-21H2,2-3H3/t22-,24?,25?,27?,28?/m1/s1
InChIKeyBLIFOEBIXNZVSF-FWIUKZLTSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene with MolForge

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Related Compounds

1-propyl-4-[2-[4-[(2R)-1-(4-propylcyclohexyl)propan-2-yl]phenyl]ethyl]benzene
CID 139753533
1-chloro-4-[(2R)-1-[4-(4-propylcyclohexyl)cyclohexyl]propan-2-yl]benzene
CID 139753503
(2R,4aR,8aR)-2-but-3-enyl-6-(4-propylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809752
1-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]-4-propylbenzene
CID 58698224
1-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]propan-2-ylbenzene
CID 21052654
1-[2-[4-(4-but-3-enylcyclohexyl)cyclohexyl]ethyl]-4-chlorobenzene
CID 19380347
1-ethoxy-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 58699202
[(2S)-1-[4-[4-(4-pent-3-enylcyclohexyl)cyclohexyl]cyclohexyl]propan-2-yl]benzene
CID 91009695
1,3-difluoro-5-[2-[4-[4-(2-phenylpropyl)cyclohexyl]cyclohexyl]ethyl]-2-propylbenzene
CID 21052521
1-but-3-enyl-4-[2-[4-(3,3-difluoro-4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 130352097
1-but-3-enyl-4-(4-ethylcyclohexyl)cyclohexane
CID 53487174
1-but-3-enyl-4-(4-methylcyclohexyl)cyclohexane
CID 20683482

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene?
The IUPAC name of 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene (CID 139753529) is 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene.
What is the SMILES notation for 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene?
The canonical SMILES for 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene is C=CCCC1CCC(C2CCC(C[C@@H](C)c3ccc(CCC)cc3)CC2)CC1.
What is the InChIKey of 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene?
The InChIKey is BLIFOEBIXNZVSF-FWIUKZLTSA-N. The full InChI is InChI=1S/C28H44/c1-4-6-8-24-11-17-27(18-12-24)28-19-13-25(14-20-28)21-22(3)26-15-9-23(7-5-2)10-16-26/h4,9-10,15-16,22,24-25,27-28H,1,5-8,11-14,17-21H2,2-3H3/t22-,24?,25?,27?,28?/m1/s1.
What are the key properties of 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene?
1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene has a molecular weight of 380.66 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene is sourced from PubChem (CID 139753529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).