2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C28H44O — CID 139756935

IUPAC2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC=CC(C)c1cc(C2CCC(C3CCC(CCC)CC3)CC2)ccc1OCCC
InChIInChI=1S/C28H44O/c1-5-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-28(29-19-6-2)27(20-26)21(4)7-3/h7,17-18,20-25H,3,5-6,8-16,19H2,1-2,4H3
InChIKeyUYZHLPIZRQSQJR-UHFFFAOYSA-N
MW396.66 g/mol
LogP8.65
Rot. Bonds9

About 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene

2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 139756935) has the molecular formula C28H44O and a molecular weight of 396.66 g/mol. Its IUPAC name is 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID139756935
Molecular FormulaC28H44O
Molecular Weight396.66 g/mol
Exact Mass396.34
IUPAC Name2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC=CC(C)c1cc(C2CCC(C3CCC(CCC)CC3)CC2)ccc1OCCC
InChIInChI=1S/C28H44O/c1-5-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-28(29-19-6-2)27(20-26)21(4)7-3/h7,17-18,20-25H,3,5-6,8-16,19H2,1-2,4H3
InChIKeyUYZHLPIZRQSQJR-UHFFFAOYSA-N
XLogP8.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 58.65
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

1-prop-2-enoxy-2-propyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67893415
2-methoxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzaldehyde
CID 145059874
5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenoxy]pent-1-en-3-one
CID 59695683
1-butoxy-2-fluoro-4-[4-[4-[4-(4-methylidenecyclohexyl)cyclohexyl]butyl]cyclohexyl]benzene
CID 59498940
1-dodecoxy-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 57028175
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2-fluoro-1-propoxy-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 67864505
1-butoxy-2-methyl-4-(4-nonylcyclohexyl)benzene
CID 18646819
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502
2-fluoro-1-(fluoromethoxy)-4-(4-propylcyclohexyl)benzene
CID 70841823
2-fluoro-1-(1,1,2,2,3,3-hexafluoropropoxy)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 22080061
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-heptoxybenzene
CID 67737369

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 139756935) is 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is C=CC(C)c1cc(C2CCC(C3CCC(CCC)CC3)CC2)ccc1OCCC.
What is the InChIKey of 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is UYZHLPIZRQSQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O/c1-5-8-22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-28(29-19-6-2)27(20-26)21(4)7-3/h7,17-18,20-25H,3,5-6,8-16,19H2,1-2,4H3.
What are the key properties of 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 396.66 g/mol, XLogP of 8.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 139756935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).