19-ethoxycarbonyl-19-octylheptacosanoic acid

C38H74O4 — CID 89462870

IUPAC19-ethoxycarbonyl-19-octylheptacosanoic acid
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C38H74O4/c1-4-7-9-11-25-29-33-38(37(41)42-6-3,34-30-26-12-10-8-5-2)35-31-27-23-21-19-17-15-13-14-16-18-20-22-24-28-32-36(39)40/h4-35H2,1-3H3,(H,39,40)
InChIKeyBPPGAXMZVUHGQX-UHFFFAOYSA-N
MW595.01 g/mol
LogP12.75
Rot. Bonds34

About 19-ethoxycarbonyl-19-octylheptacosanoic acid

19-ethoxycarbonyl-19-octylheptacosanoic acid (PubChem CID 89462870) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 19-ethoxycarbonyl-19-octylheptacosanoic acid.

Molecular Properties

Compound Name19-ethoxycarbonyl-19-octylheptacosanoic acid
PubChem CID89462870
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name19-ethoxycarbonyl-19-octylheptacosanoic acid
SMILESCCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)OCC
InChIInChI=1S/C38H74O4/c1-4-7-9-11-25-29-33-38(37(41)42-6-3,34-30-26-12-10-8-5-2)35-31-27-23-21-19-17-15-13-14-16-18-20-22-24-28-32-36(39)40/h4-35H2,1-3H3,(H,39,40)
InChIKeyBPPGAXMZVUHGQX-UHFFFAOYSA-N
XLogP12.75
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 512.75
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

9-ethoxycarbonyl-9-ethylpentadecanoic acid
CID 87133036
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
acetic acid;ethyl 2,2-diheptylnonanoate
CID 87375889
9-(2-hydroxyethyl)-9-octoxycarbonylheptadecanoic acid
CID 173373289
2,2-didecylheptanedioic acid
CID 123371306
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-di(docosyl)nonanedioic acid
CID 88541334
ethyl 2,2,7,7,8,8,9,9-octaheptylhexadecanoate
CID 18373114
ethyl 9-hydroxy-2,2,7,8,8-pentakis(hydroxymethyl)nonanoate;bis(octanoic acid)
CID 22001298
acetic acid;ethyl 2,2,8-trihexyltetradecanoate
CID 173029596
tridecyl 2,2-di(tridecyl)hexadecanoate
CID 175533725

Frequently Asked Questions

What is the IUPAC name of 19-ethoxycarbonyl-19-octylheptacosanoic acid?
The IUPAC name of 19-ethoxycarbonyl-19-octylheptacosanoic acid (CID 89462870) is 19-ethoxycarbonyl-19-octylheptacosanoic acid.
What is the SMILES notation for 19-ethoxycarbonyl-19-octylheptacosanoic acid?
The canonical SMILES for 19-ethoxycarbonyl-19-octylheptacosanoic acid is CCCCCCCCC(CCCCCCCC)(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)OCC.
What is the InChIKey of 19-ethoxycarbonyl-19-octylheptacosanoic acid?
The InChIKey is BPPGAXMZVUHGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-4-7-9-11-25-29-33-38(37(41)42-6-3,34-30-26-12-10-8-5-2)35-31-27-23-21-19-17-15-13-14-16-18-20-22-24-28-32-36(39)40/h4-35H2,1-3H3,(H,39,40).
What are the key properties of 19-ethoxycarbonyl-19-octylheptacosanoic acid?
19-ethoxycarbonyl-19-octylheptacosanoic acid has a molecular weight of 595.01 g/mol, XLogP of 12.75, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethoxycarbonyl-19-octylheptacosanoic acid is sourced from PubChem (CID 89462870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).