4-decyl-11-pentylnonadecanoic acid

C34H68O2 — CID 57279723

IUPAC4-decyl-11-pentylnonadecanoic acid
SMILESCCCCCCCCCCC(CCCCCCC(CCCCC)CCCCCCCC)CCC(=O)O
InChIInChI=1S/C34H68O2/c1-4-7-10-12-14-15-17-22-28-33(30-31-34(35)36)29-24-19-18-23-27-32(25-20-9-6-3)26-21-16-13-11-8-5-2/h32-33H,4-31H2,1-3H3,(H,35,36)
InChIKeyWPTSBBIOMAWHSJ-UHFFFAOYSA-N
MW508.92 g/mol
LogP12.29
Rot. Bonds30

About 4-decyl-11-pentylnonadecanoic acid

4-decyl-11-pentylnonadecanoic acid (PubChem CID 57279723) has the molecular formula C34H68O2 and a molecular weight of 508.92 g/mol. Its IUPAC name is 4-decyl-11-pentylnonadecanoic acid.

Molecular Properties

Compound Name4-decyl-11-pentylnonadecanoic acid
PubChem CID57279723
Molecular FormulaC34H68O2
Molecular Weight508.92 g/mol
Exact Mass508.52
IUPAC Name4-decyl-11-pentylnonadecanoic acid
SMILESCCCCCCCCCCC(CCCCCCC(CCCCC)CCCCCCCC)CCC(=O)O
InChIInChI=1S/C34H68O2/c1-4-7-10-12-14-15-17-22-28-33(30-31-34(35)36)29-24-19-18-23-27-32(25-20-9-6-3)26-21-16-13-11-8-5-2/h32-33H,4-31H2,1-3H3,(H,35,36)
InChIKeyWPTSBBIOMAWHSJ-UHFFFAOYSA-N
XLogP12.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 512.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
2-heptylundecan-1-ol;hexadecanoic acid
CID 175092135
4-hydroxyhexadecanoic acid
CID 5282904
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224
4-hexyldecanamide
CID 129239397
4-methyltetradecanoic acid
CID 23454322
5-hexyl-2-methylidenetridecanoic acid
CID 88921058
10-(aminomethyl)octadecanoic acid
CID 155144621

Frequently Asked Questions

What is the IUPAC name of 4-decyl-11-pentylnonadecanoic acid?
The IUPAC name of 4-decyl-11-pentylnonadecanoic acid (CID 57279723) is 4-decyl-11-pentylnonadecanoic acid.
What is the SMILES notation for 4-decyl-11-pentylnonadecanoic acid?
The canonical SMILES for 4-decyl-11-pentylnonadecanoic acid is CCCCCCCCCCC(CCCCCCC(CCCCC)CCCCCCCC)CCC(=O)O.
What is the InChIKey of 4-decyl-11-pentylnonadecanoic acid?
The InChIKey is WPTSBBIOMAWHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H68O2/c1-4-7-10-12-14-15-17-22-28-33(30-31-34(35)36)29-24-19-18-23-27-32(25-20-9-6-3)26-21-16-13-11-8-5-2/h32-33H,4-31H2,1-3H3,(H,35,36).
What are the key properties of 4-decyl-11-pentylnonadecanoic acid?
4-decyl-11-pentylnonadecanoic acid has a molecular weight of 508.92 g/mol, XLogP of 12.29, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-11-pentylnonadecanoic acid is sourced from PubChem (CID 57279723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).