2-chloro-3-ethoxycarbonylheptanoic acid

C10H17ClO4 — CID 88761756

IUPAC2-chloro-3-ethoxycarbonylheptanoic acid
SMILESCCCCC(C(=O)OCC)C(Cl)C(=O)O
InChIInChI=1S/C10H17ClO4/c1-3-5-6-7(8(11)9(12)13)10(14)15-4-2/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyULPFFEXKYWKIMO-UHFFFAOYSA-N
MW236.69 g/mol
LogP2.05
Rot. Bonds7

About 2-chloro-3-ethoxycarbonylheptanoic acid

2-chloro-3-ethoxycarbonylheptanoic acid (PubChem CID 88761756) has the molecular formula C10H17ClO4 and a molecular weight of 236.69 g/mol. Its IUPAC name is 2-chloro-3-ethoxycarbonylheptanoic acid.

Molecular Properties

Compound Name2-chloro-3-ethoxycarbonylheptanoic acid
PubChem CID88761756
Molecular FormulaC10H17ClO4
Molecular Weight236.69 g/mol
Exact Mass236.08
IUPAC Name2-chloro-3-ethoxycarbonylheptanoic acid
SMILESCCCCC(C(=O)OCC)C(Cl)C(=O)O
InChIInChI=1S/C10H17ClO4/c1-3-5-6-7(8(11)9(12)13)10(14)15-4-2/h7-8H,3-6H2,1-2H3,(H,12,13)
InChIKeyULPFFEXKYWKIMO-UHFFFAOYSA-N
XLogP2.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.69
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethoxycarbonyloxyethyl)hexanoic acid
CID 122517241
diethyl (2S,3R)-2,3-dichlorobutanedioate
CID 13402517
ethyl 2-butyl-3-ethoxycarbonyloxyheptanoate
CID 122517268
ethyl 2-(1-ethoxycarbonyloxyethyl)hexanoate
CID 134283844
(2R)-2-chlorohexanoic acid
CID 12732681
ethyl (2R,3S)-2,3-dimethylheptanoate
CID 12933610
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
ethyl 3-hydroxy-2-octyltetradecanoate
CID 175541999
ethyl 2-methylhexanoate
CID 12714009
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
ethyl 2-aminohexanoate;hydrochloride
CID 18387178
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethoxycarbonylheptanoic acid?
The IUPAC name of 2-chloro-3-ethoxycarbonylheptanoic acid (CID 88761756) is 2-chloro-3-ethoxycarbonylheptanoic acid.
What is the SMILES notation for 2-chloro-3-ethoxycarbonylheptanoic acid?
The canonical SMILES for 2-chloro-3-ethoxycarbonylheptanoic acid is CCCCC(C(=O)OCC)C(Cl)C(=O)O.
What is the InChIKey of 2-chloro-3-ethoxycarbonylheptanoic acid?
The InChIKey is ULPFFEXKYWKIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClO4/c1-3-5-6-7(8(11)9(12)13)10(14)15-4-2/h7-8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 2-chloro-3-ethoxycarbonylheptanoic acid?
2-chloro-3-ethoxycarbonylheptanoic acid has a molecular weight of 236.69 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethoxycarbonylheptanoic acid is sourced from PubChem (CID 88761756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).