2-chloro-2-ethylheptanoic acid

C9H17ClO2 — CID 178066916

IUPAC2-chloro-2-ethylheptanoic acid
SMILESCCCCCC(Cl)(CC)C(=O)O
InChIInChI=1S/C9H17ClO2/c1-3-5-6-7-9(10,4-2)8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyLWYDAAKDCAEQAD-UHFFFAOYSA-N
MW192.69 g/mol
LogP3.04
Rot. Bonds6

About 2-chloro-2-ethylheptanoic acid

2-chloro-2-ethylheptanoic acid (PubChem CID 178066916) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 2-chloro-2-ethylheptanoic acid.

Molecular Properties

Compound Name2-chloro-2-ethylheptanoic acid
PubChem CID178066916
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name2-chloro-2-ethylheptanoic acid
SMILESCCCCCC(Cl)(CC)C(=O)O
InChIInChI=1S/C9H17ClO2/c1-3-5-6-7-9(10,4-2)8(11)12/h3-7H2,1-2H3,(H,11,12)
InChIKeyLWYDAAKDCAEQAD-UHFFFAOYSA-N
XLogP3.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-2-chlorohexanoic acid
CID 178066863
2-chloro-2-(2,2,2-trichloroethyl)heptanoic acid
CID 19068500
2-chloro-2-methylheptanoic acid
CID 154037694
2-chloro-2-decylpropanedioic acid
CID 4986950
2-bromo-2-chlorooctadecanoic acid
CID 154381060
2,2,3,3-tetrachlorodecanoic acid
CID 91357107
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
octadecane-1,1,1-tricarboxylic acid
CID 57231234
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2-hydroxy-2-pentylheptanoic acid
CID 18462857

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-ethylheptanoic acid?
The IUPAC name of 2-chloro-2-ethylheptanoic acid (CID 178066916) is 2-chloro-2-ethylheptanoic acid.
What is the SMILES notation for 2-chloro-2-ethylheptanoic acid?
The canonical SMILES for 2-chloro-2-ethylheptanoic acid is CCCCCC(Cl)(CC)C(=O)O.
What is the InChIKey of 2-chloro-2-ethylheptanoic acid?
The InChIKey is LWYDAAKDCAEQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-3-5-6-7-9(10,4-2)8(11)12/h3-7H2,1-2H3,(H,11,12).
What are the key properties of 2-chloro-2-ethylheptanoic acid?
2-chloro-2-ethylheptanoic acid has a molecular weight of 192.69 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-ethylheptanoic acid is sourced from PubChem (CID 178066916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).