2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid

C16H17ClO2 — CID 170991370

IUPAC2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
SMILESCC1=CC(c2ccccc2)=CC(C)C1(Cl)CC(=O)O
InChIInChI=1S/C16H17ClO2/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)16(11,17)10-15(18)19/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyZJMXYXIIKRVFJB-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.12
Rot. Bonds3

About 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid

2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid (PubChem CID 170991370) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
PubChem CID170991370
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid
SMILESCC1=CC(c2ccccc2)=CC(C)C1(Cl)CC(=O)O
InChIInChI=1S/C16H17ClO2/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)16(11,17)10-15(18)19/h3-9,11H,10H2,1-2H3,(H,18,19)
InChIKeyZJMXYXIIKRVFJB-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid?
The IUPAC name of 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid (CID 170991370) is 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid?
The canonical SMILES for 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid is CC1=CC(c2ccccc2)=CC(C)C1(Cl)CC(=O)O.
What is the InChIKey of 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid?
The InChIKey is ZJMXYXIIKRVFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c1-11-8-14(13-6-4-3-5-7-13)9-12(2)16(11,17)10-15(18)19/h3-9,11H,10H2,1-2H3,(H,18,19).
What are the key properties of 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid?
2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid has a molecular weight of 276.76 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,6-dimethyl-4-phenylcyclohexa-2,4-dien-1-yl)acetic acid is sourced from PubChem (CID 170991370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).