1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene

C22H38 — CID 6432601

IUPAC1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene
SMILESCC(C)(C)[C@H](C1=CCCCC1)[C@H](C1=CCCCC1)C(C)(C)C
InChIInChI=1S/C22H38/c1-21(2,3)19(17-13-9-7-10-14-17)20(22(4,5)6)18-15-11-8-12-16-18/h13,15,19-20H,7-12,14,16H2,1-6H3/t19-,20+
InChIKeyXIRWMTOAKDZMDH-BGYRXZFFSA-N
MW302.55 g/mol
LogP7.31
Rot. Bonds3

About 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene

1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene (PubChem CID 6432601) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene.

Molecular Properties

Compound Name1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene
PubChem CID6432601
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene
SMILESCC(C)(C)[C@H](C1=CCCCC1)[C@H](C1=CCCCC1)C(C)(C)C
InChIInChI=1S/C22H38/c1-21(2,3)19(17-13-9-7-10-14-17)20(22(4,5)6)18-15-11-8-12-16-18/h13,15,19-20H,7-12,14,16H2,1-6H3/t19-,20+
InChIKeyXIRWMTOAKDZMDH-BGYRXZFFSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.31
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

1-[(3R,4R)-4-(cyclohexen-1-yl)-2,2,5,5-tetramethylhexan-3-yl]cyclohexene
CID 11141195
[1-(cyclohepten-1-yl)-2,2-dimethylpropyl]hydrazine
CID 106648666
2-amino-1-(cyclohexen-1-yl)-2-methylpropan-1-ol
CID 130589356
1-(1-iodoethyl)cyclohexene
CID 126621262
cyclohexen-1-ylmethanediol
CID 21392290
1-(1,1,1,3,3,3-hexafluoropropan-2-yl)cyclohexene
CID 23233576
1-(cyclohepten-1-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 106653532
1-(cyclohepten-1-yl)-2-methoxy-N,3,3-trimethylbutan-1-amine
CID 106654510
cyclohexen-1-yl(cyclopenten-1-yl)methanol
CID 19798316
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632
1-(cyclohexen-1-yl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 106657502
1-(cycloocten-1-yl)-N-methylethanamine
CID 106652570

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene?
The IUPAC name of 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene (CID 6432601) is 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene.
What is the SMILES notation for 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene?
The canonical SMILES for 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene is CC(C)(C)[C@H](C1=CCCCC1)[C@H](C1=CCCCC1)C(C)(C)C.
What is the InChIKey of 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene?
The InChIKey is XIRWMTOAKDZMDH-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H38/c1-21(2,3)19(17-13-9-7-10-14-17)20(22(4,5)6)18-15-11-8-12-16-18/h13,15,19-20H,7-12,14,16H2,1-6H3/t19-,20+.
What are the key properties of 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene?
1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene has a molecular weight of 302.55 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene is sourced from PubChem (CID 6432601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).