(4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate

C22H36O2 — CID 57045688

IUPAC(4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate
SMILESCC=CCC1CCC(OC(=O)C2CCC(C=CCCC)CC2)CC1
InChIInChI=1S/C22H36O2/c1-3-5-7-9-19-10-14-20(15-11-19)22(23)24-21-16-12-18(13-17-21)8-6-4-2/h4,6-7,9,18-21H,3,5,8,10-17H2,1-2H3
InChIKeyJYEQJYNAZACUIP-UHFFFAOYSA-N
MW332.53 g/mol
LogP6.22
Rot. Bonds7

About (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate

(4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate (PubChem CID 57045688) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate
PubChem CID57045688
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate
SMILESCC=CCC1CCC(OC(=O)C2CCC(C=CCCC)CC2)CC1
InChIInChI=1S/C22H36O2/c1-3-5-7-9-19-10-14-20(15-11-19)22(23)24-21-16-12-18(13-17-21)8-6-4-2/h4,6-7,9,18-21H,3,5,8,10-17H2,1-2H3
InChIKeyJYEQJYNAZACUIP-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate?
The IUPAC name of (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate (CID 57045688) is (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate.
What is the SMILES notation for (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate?
The canonical SMILES for (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate is CC=CCC1CCC(OC(=O)C2CCC(C=CCCC)CC2)CC1.
What is the InChIKey of (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate?
The InChIKey is JYEQJYNAZACUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-3-5-7-9-19-10-14-20(15-11-19)22(23)24-21-16-12-18(13-17-21)8-6-4-2/h4,6-7,9,18-21H,3,5,8,10-17H2,1-2H3.
What are the key properties of (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate?
(4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate has a molecular weight of 332.53 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-but-2-enylcyclohexyl) 4-pent-1-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 57045688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).