2-(1,1-dichloropropyl)octanoic acid

C11H20Cl2O2 — CID 87667649

IUPAC2-(1,1-dichloropropyl)octanoic acid
SMILESCCCCCCC(C(=O)O)C(Cl)(Cl)CC
InChIInChI=1S/C11H20Cl2O2/c1-3-5-6-7-8-9(10(14)15)11(12,13)4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyPRFWXQWMHRIXQA-UHFFFAOYSA-N
MW255.18 g/mol
LogP4.24
Rot. Bonds8

About 2-(1,1-dichloropropyl)octanoic acid

2-(1,1-dichloropropyl)octanoic acid (PubChem CID 87667649) has the molecular formula C11H20Cl2O2 and a molecular weight of 255.18 g/mol. Its IUPAC name is 2-(1,1-dichloropropyl)octanoic acid.

Molecular Properties

Compound Name2-(1,1-dichloropropyl)octanoic acid
PubChem CID87667649
Molecular FormulaC11H20Cl2O2
Molecular Weight255.18 g/mol
Exact Mass254.08
IUPAC Name2-(1,1-dichloropropyl)octanoic acid
SMILESCCCCCCC(C(=O)O)C(Cl)(Cl)CC
InChIInChI=1S/C11H20Cl2O2/c1-3-5-6-7-8-9(10(14)15)11(12,13)4-2/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyPRFWXQWMHRIXQA-UHFFFAOYSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 54.24
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

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CID 88834391
2-ethyl-2-hydroxy-3-tridecylbutanedioic acid
CID 151671490
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2,3-di(icosyl)butanedioic acid
CID 140519407
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
2-(1,2-dihydroxypropan-2-yl)hexadecanoic acid
CID 137365006
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738
2-octanoyloxypentadecane-1,2,3-tricarboxylic acid
CID 88541383

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dichloropropyl)octanoic acid?
The IUPAC name of 2-(1,1-dichloropropyl)octanoic acid (CID 87667649) is 2-(1,1-dichloropropyl)octanoic acid.
What is the SMILES notation for 2-(1,1-dichloropropyl)octanoic acid?
The canonical SMILES for 2-(1,1-dichloropropyl)octanoic acid is CCCCCCC(C(=O)O)C(Cl)(Cl)CC.
What is the InChIKey of 2-(1,1-dichloropropyl)octanoic acid?
The InChIKey is PRFWXQWMHRIXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20Cl2O2/c1-3-5-6-7-8-9(10(14)15)11(12,13)4-2/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-(1,1-dichloropropyl)octanoic acid?
2-(1,1-dichloropropyl)octanoic acid has a molecular weight of 255.18 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dichloropropyl)octanoic acid is sourced from PubChem (CID 87667649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).