5-methoxycarbonylheptanoic acid

C9H16O4 — CID 174416227

IUPAC5-methoxycarbonylheptanoic acid
SMILESCCC(CCCC(=O)O)C(=O)OC
InChIInChI=1S/C9H16O4/c1-3-7(9(12)13-2)5-4-6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyCDDNBNSDIUWUGH-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.44
Rot. Bonds6

About 5-methoxycarbonylheptanoic acid

5-methoxycarbonylheptanoic acid (PubChem CID 174416227) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5-methoxycarbonylheptanoic acid.

Molecular Properties

Compound Name5-methoxycarbonylheptanoic acid
PubChem CID174416227
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5-methoxycarbonylheptanoic acid
SMILESCCC(CCCC(=O)O)C(=O)OC
InChIInChI=1S/C9H16O4/c1-3-7(9(12)13-2)5-4-6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyCDDNBNSDIUWUGH-UHFFFAOYSA-N
XLogP1.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-methoxycarbonylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-silyloxycarbonylheptanoic acid
CID 175188564
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
5-[2-(2-hydroxyethoxy)ethoxycarbonyl]heptanoic acid
CID 174815262
5-methoxycarbonyl-7-(2-methylprop-2-enoyloxy)heptanoic acid
CID 87746717
(Z)-19-methoxycarbonyltritriacont-9-enoic acid
CID 87313417
methyl 2-ethyl-4-(3-methoxycarbonylpentyldisulfanyl)butanoate
CID 141221239
2-ethylhexadecanedioic acid
CID 88785674
butanoic acid;ethyl acetate;2-ethylhexanedioic acid
CID 161487044
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
methyl 2-ethyl-5-oxopentanoate
CID 10997312
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902

Frequently Asked Questions

What is the IUPAC name of 5-methoxycarbonylheptanoic acid?
The IUPAC name of 5-methoxycarbonylheptanoic acid (CID 174416227) is 5-methoxycarbonylheptanoic acid.
What is the SMILES notation for 5-methoxycarbonylheptanoic acid?
The canonical SMILES for 5-methoxycarbonylheptanoic acid is CCC(CCCC(=O)O)C(=O)OC.
What is the InChIKey of 5-methoxycarbonylheptanoic acid?
The InChIKey is CDDNBNSDIUWUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-7(9(12)13-2)5-4-6-8(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 5-methoxycarbonylheptanoic acid?
5-methoxycarbonylheptanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxycarbonylheptanoic acid is sourced from PubChem (CID 174416227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).