9-ethoxycarbonyl-9-ethylpentadecanoic acid

C20H38O4 — CID 87133036

IUPAC9-ethoxycarbonyl-9-ethylpentadecanoic acid
SMILESCCCCCCC(CC)(CCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C20H38O4/c1-4-7-8-13-16-20(5-2,19(23)24-6-3)17-14-11-9-10-12-15-18(21)22/h4-17H2,1-3H3,(H,21,22)
InChIKeyBBPGAOAJTLKNOR-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.73
Rot. Bonds16

About 9-ethoxycarbonyl-9-ethylpentadecanoic acid

9-ethoxycarbonyl-9-ethylpentadecanoic acid (PubChem CID 87133036) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 9-ethoxycarbonyl-9-ethylpentadecanoic acid.

Molecular Properties

Compound Name9-ethoxycarbonyl-9-ethylpentadecanoic acid
PubChem CID87133036
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name9-ethoxycarbonyl-9-ethylpentadecanoic acid
SMILESCCCCCCC(CC)(CCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C20H38O4/c1-4-7-8-13-16-20(5-2,19(23)24-6-3)17-14-11-9-10-12-15-18(21)22/h4-17H2,1-3H3,(H,21,22)
InChIKeyBBPGAOAJTLKNOR-UHFFFAOYSA-N
XLogP5.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

19-ethoxycarbonyl-19-octylheptacosanoic acid
CID 89462870
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
diethyl decanedioate;2,2-diethyldecanedioic acid
CID 161129028
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(docosyl)nonanedioic acid
CID 88541334
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
CID 22001298
heptanoic acid;λ2-stannane
CID 173301030
hexadecanoic acid;λ2-stannane
CID 173014096

Frequently Asked Questions

What is the IUPAC name of 9-ethoxycarbonyl-9-ethylpentadecanoic acid?
The IUPAC name of 9-ethoxycarbonyl-9-ethylpentadecanoic acid (CID 87133036) is 9-ethoxycarbonyl-9-ethylpentadecanoic acid.
What is the SMILES notation for 9-ethoxycarbonyl-9-ethylpentadecanoic acid?
The canonical SMILES for 9-ethoxycarbonyl-9-ethylpentadecanoic acid is CCCCCCC(CC)(CCCCCCCC(=O)O)C(=O)OCC.
What is the InChIKey of 9-ethoxycarbonyl-9-ethylpentadecanoic acid?
The InChIKey is BBPGAOAJTLKNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O4/c1-4-7-8-13-16-20(5-2,19(23)24-6-3)17-14-11-9-10-12-15-18(21)22/h4-17H2,1-3H3,(H,21,22).
What are the key properties of 9-ethoxycarbonyl-9-ethylpentadecanoic acid?
9-ethoxycarbonyl-9-ethylpentadecanoic acid has a molecular weight of 342.52 g/mol, XLogP of 5.73, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethoxycarbonyl-9-ethylpentadecanoic acid is sourced from PubChem (CID 87133036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).