2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid

C14H17ClO3 — CID 150500650

IUPAC2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid
SMILESO=C(O)C(Cl)(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C14H17ClO3/c15-14(12(16)17,11-7-3-1-4-8-11)13(18)9-5-2-6-10-13/h1,3-4,7-8,18H,2,5-6,9-10H2,(H,16,17)
InChIKeyHXSZDJJDKMBNOD-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.90
Rot. Bonds3

About 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid

2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid (PubChem CID 150500650) has the molecular formula C14H17ClO3 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid.

Molecular Properties

Compound Name2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid
PubChem CID150500650
Molecular FormulaC14H17ClO3
Molecular Weight268.74 g/mol
Exact Mass268.09
IUPAC Name2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid
SMILESO=C(O)C(Cl)(c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C14H17ClO3/c15-14(12(16)17,11-7-3-1-4-8-11)13(18)9-5-2-6-10-13/h1,3-4,7-8,18H,2,5-6,9-10H2,(H,16,17)
InChIKeyHXSZDJJDKMBNOD-UHFFFAOYSA-N
XLogP2.90
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid?
The IUPAC name of 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid (CID 150500650) is 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid.
What is the SMILES notation for 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid?
The canonical SMILES for 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid is O=C(O)C(Cl)(c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid?
The InChIKey is HXSZDJJDKMBNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3/c15-14(12(16)17,11-7-3-1-4-8-11)13(18)9-5-2-6-10-13/h1,3-4,7-8,18H,2,5-6,9-10H2,(H,16,17).
What are the key properties of 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid?
2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid has a molecular weight of 268.74 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(1-hydroxycyclohexyl)-2-phenylacetic acid is sourced from PubChem (CID 150500650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).