(4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate

C17H19ClO2 — CID 102486032

IUPAC(4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate
SMILESC=C(C)C1CC=C(OC(=O)C(Cl)c2ccccc2)CC1
InChIInChI=1S/C17H19ClO2/c1-12(2)13-8-10-15(11-9-13)20-17(19)16(18)14-6-4-3-5-7-14/h3-7,10,13,16H,1,8-9,11H2,2H3
InChIKeySZSSYKDDQJCLJQ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.77
Rot. Bonds4

About (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate

(4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate (PubChem CID 102486032) has the molecular formula C17H19ClO2 and a molecular weight of 290.79 g/mol. Its IUPAC name is (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate.

Molecular Properties

Compound Name(4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate
PubChem CID102486032
Molecular FormulaC17H19ClO2
Molecular Weight290.79 g/mol
Exact Mass290.11
IUPAC Name(4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate
SMILESC=C(C)C1CC=C(OC(=O)C(Cl)c2ccccc2)CC1
InChIInChI=1S/C17H19ClO2/c1-12(2)13-8-10-15(11-9-13)20-17(19)16(18)14-6-4-3-5-7-14/h3-7,10,13,16H,1,8-9,11H2,2H3
InChIKeySZSSYKDDQJCLJQ-UHFFFAOYSA-N
XLogP4.77
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 ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate?
The IUPAC name of (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate (CID 102486032) is (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate.
What is the SMILES notation for (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate?
The canonical SMILES for (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate is C=C(C)C1CC=C(OC(=O)C(Cl)c2ccccc2)CC1.
What is the InChIKey of (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate?
The InChIKey is SZSSYKDDQJCLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2/c1-12(2)13-8-10-15(11-9-13)20-17(19)16(18)14-6-4-3-5-7-14/h3-7,10,13,16H,1,8-9,11H2,2H3.
What are the key properties of (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate?
(4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate has a molecular weight of 290.79 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-1-en-2-ylcyclohexen-1-yl) 2-chloro-2-phenylacetate is sourced from PubChem (CID 102486032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).