2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid

C10H13ClO3 — CID 70465583

IUPAC2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid
SMILESCC1(C)C=C(Cl)C=CC1OCC(=O)O
InChIInChI=1S/C10H13ClO3/c1-10(2)5-7(11)3-4-8(10)14-6-9(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyTWTAKOGISDTSAX-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.17
Rot. Bonds3

About 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid

2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid (PubChem CID 70465583) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid
PubChem CID70465583
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid
SMILESCC1(C)C=C(Cl)C=CC1OCC(=O)O
InChIInChI=1S/C10H13ClO3/c1-10(2)5-7(11)3-4-8(10)14-6-9(12)13/h3-5,8H,6H2,1-2H3,(H,12,13)
InChIKeyTWTAKOGISDTSAX-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The IUPAC name of 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid (CID 70465583) is 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid.
What is the SMILES notation for 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The canonical SMILES for 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid is CC1(C)C=C(Cl)C=CC1OCC(=O)O.
What is the InChIKey of 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
The InChIKey is TWTAKOGISDTSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-10(2)5-7(11)3-4-8(10)14-6-9(12)13/h3-5,8H,6H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid?
2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid has a molecular weight of 216.66 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-6,6-dimethylcyclohexa-2,4-dien-1-yl)oxyacetic acid is sourced from PubChem (CID 70465583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).