[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate

C17H19ClO2 — CID 58512647

IUPAC[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClO2/c1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15/h3,7-10,14H,1,4-6,11H2,2H3/t14-/m1/s1
InChIKeyHJOYQUZJMQIEBV-CQSZACIVSA-N
MW290.79 g/mol
LogP4.80
Rot. Bonds4

About [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate

[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate (PubChem CID 58512647) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate.

Molecular Properties

Compound Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
PubChem CID58512647
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate
SMILESC=C(C)[C@@H]1CC=C(COC(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H19ClO2/c1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15/h3,7-10,14H,1,4-6,11H2,2H3/t14-/m1/s1
InChIKeyHJOYQUZJMQIEBV-CQSZACIVSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.80
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 [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
The IUPAC name of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate (CID 58512647) is [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate.
What is the SMILES notation for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
The canonical SMILES for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate is C=C(C)[C@@H]1CC=C(COC(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
The InChIKey is HJOYQUZJMQIEBV-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-12(2)14-5-3-13(4-6-14)11-20-17(19)15-7-9-16(18)10-8-15/h3,7-10,14H,1,4-6,11H2,2H3/t14-/m1/s1.
What are the key properties of [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate?
[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate has a molecular weight of 290.79 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl 4-chlorobenzoate is sourced from PubChem (CID 58512647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).