1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane

C18H29Cl — CID 54306285

IUPAC1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(C=CCl)CC2)CC1
InChIInChI=1S/C18H29Cl/c1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19/h2,13-18H,1,3-12H2
InChIKeySHTHUQRDYLJVCZ-UHFFFAOYSA-N
MW280.88 g/mol
LogP6.32
Rot. Bonds5

About 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane

1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane (PubChem CID 54306285) has the molecular formula C18H29Cl and a molecular weight of 280.88 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane
PubChem CID54306285
Molecular FormulaC18H29Cl
Molecular Weight280.88 g/mol
Exact Mass280.20
IUPAC Name1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(C=CCl)CC2)CC1
InChIInChI=1S/C18H29Cl/c1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19/h2,13-18H,1,3-12H2
InChIKeySHTHUQRDYLJVCZ-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.88
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane (CID 54306285) is 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane is C=CCCC1CCC(C2CCC(C=CCl)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane?
The InChIKey is SHTHUQRDYLJVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29Cl/c1-2-3-4-15-5-9-17(10-6-15)18-11-7-16(8-12-18)13-14-19/h2,13-18H,1,3-12H2.
What are the key properties of 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane?
1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane has a molecular weight of 280.88 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-(2-chloroethenyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 54306285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).