2-ethyl-2-heptadecoxycarbonylbutanoic acid

C24H46O4 — CID 22468239

IUPAC2-ethyl-2-heptadecoxycarbonylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)O
InChIInChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-23(27)24(5-2,6-3)22(25)26/h4-21H2,1-3H3,(H,25,26)
InChIKeyUKFNYMRGROMXQS-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.29
Rot. Bonds20

About 2-ethyl-2-heptadecoxycarbonylbutanoic acid

2-ethyl-2-heptadecoxycarbonylbutanoic acid (PubChem CID 22468239) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-ethyl-2-heptadecoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-heptadecoxycarbonylbutanoic acid
PubChem CID22468239
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2-ethyl-2-heptadecoxycarbonylbutanoic acid
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)O
InChIInChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-23(27)24(5-2,6-3)22(25)26/h4-21H2,1-3H3,(H,25,26)
InChIKeyUKFNYMRGROMXQS-UHFFFAOYSA-N
XLogP7.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
1-O-decyl 3-O-octyl 2,2-diethylpropanedioate
CID 91707351
1-O-pentadecyl 3-O-undecyl 2,2-diethylpropanedioate
CID 91707362
1-O-dodecyl 3-O-octyl 2,2-diethylpropanedioate
CID 91706134
dioctyl 2,2-diethylpropanedioate
CID 22468237
1-O-dodecyl 3-O-nonyl 2,2-diethylpropanedioate
CID 91707327
2-(11-bromoundecoxycarbonyl)-2-ethylbutanoic acid
CID 54117106
1-O-hexadecyl 3-O-(3-methylbutyl) 2,2-diethylpropanedioate
CID 91709081
1-O-(3-methylbutyl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91705368
1-O-(3-methylbutyl) 3-O-octadecyl 2,2-diethylpropanedioate
CID 91709082
1-O-(3-methylbutyl) 3-O-octyl 2,2-diethylpropanedioate
CID 91705470
1-O-(3-methylpentan-2-yl) 3-O-tridecyl 2,2-diethylpropanedioate
CID 91709706

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-heptadecoxycarbonylbutanoic acid?
The IUPAC name of 2-ethyl-2-heptadecoxycarbonylbutanoic acid (CID 22468239) is 2-ethyl-2-heptadecoxycarbonylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-heptadecoxycarbonylbutanoic acid?
The canonical SMILES for 2-ethyl-2-heptadecoxycarbonylbutanoic acid is CCCCCCCCCCCCCCCCCOC(=O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-heptadecoxycarbonylbutanoic acid?
The InChIKey is UKFNYMRGROMXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28-23(27)24(5-2,6-3)22(25)26/h4-21H2,1-3H3,(H,25,26).
What are the key properties of 2-ethyl-2-heptadecoxycarbonylbutanoic acid?
2-ethyl-2-heptadecoxycarbonylbutanoic acid has a molecular weight of 398.63 g/mol, XLogP of 7.29, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-heptadecoxycarbonylbutanoic acid is sourced from PubChem (CID 22468239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).