(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate

C23H32O2 — CID 141222562

IUPAC(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
SMILESC=CCCCCCC1CCC(OC(=O)c2ccc(CC=C)cc2)CC1
InChIInChI=1S/C23H32O2/c1-3-5-6-7-8-10-20-13-17-22(18-14-20)25-23(24)21-15-11-19(9-4-2)12-16-21/h3-4,11-12,15-16,20,22H,1-2,5-10,13-14,17-18H2
InChIKeyCTTRAJRNIWXADY-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.27
Rot. Bonds10

About (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate

(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate (PubChem CID 141222562) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate.

Molecular Properties

Compound Name(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
PubChem CID141222562
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Name(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate
SMILESC=CCCCCCC1CCC(OC(=O)c2ccc(CC=C)cc2)CC1
InChIInChI=1S/C23H32O2/c1-3-5-6-7-8-10-20-13-17-22(18-14-20)25-23(24)21-15-11-19(9-4-2)12-16-21/h3-4,11-12,15-16,20,22H,1-2,5-10,13-14,17-18H2
InChIKeyCTTRAJRNIWXADY-UHFFFAOYSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate?
The IUPAC name of (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate (CID 141222562) is (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate.
What is the SMILES notation for (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate?
The canonical SMILES for (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate is C=CCCCCCC1CCC(OC(=O)c2ccc(CC=C)cc2)CC1.
What is the InChIKey of (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate?
The InChIKey is CTTRAJRNIWXADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O2/c1-3-5-6-7-8-10-20-13-17-22(18-14-20)25-23(24)21-15-11-19(9-4-2)12-16-21/h3-4,11-12,15-16,20,22H,1-2,5-10,13-14,17-18H2.
What are the key properties of (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate?
(4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate has a molecular weight of 340.51 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hept-6-enylcyclohexyl) 4-prop-2-enylbenzoate is sourced from PubChem (CID 141222562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).