4-pentadecan-8-yloxybutanoic acid

C19H38O3 — CID 138728813

IUPAC4-pentadecan-8-yloxybutanoic acid
SMILESCCCCCCCC(CCCCCCC)OCCCC(=O)O
InChIInChI=1S/C19H38O3/c1-3-5-7-9-11-14-18(15-12-10-8-6-4-2)22-17-13-16-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKeyDZYKGCDPEPFYKS-UHFFFAOYSA-N
MW314.51 g/mol
LogP5.96
Rot. Bonds17

About 4-pentadecan-8-yloxybutanoic acid

4-pentadecan-8-yloxybutanoic acid (PubChem CID 138728813) has the molecular formula C19H38O3 and a molecular weight of 314.51 g/mol. Its IUPAC name is 4-pentadecan-8-yloxybutanoic acid.

Molecular Properties

Compound Name4-pentadecan-8-yloxybutanoic acid
PubChem CID138728813
Molecular FormulaC19H38O3
Molecular Weight314.51 g/mol
Exact Mass314.28
IUPAC Name4-pentadecan-8-yloxybutanoic acid
SMILESCCCCCCCC(CCCCCCC)OCCCC(=O)O
InChIInChI=1S/C19H38O3/c1-3-5-7-9-11-14-18(15-12-10-8-6-4-2)22-17-13-16-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
InChIKeyDZYKGCDPEPFYKS-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.51
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

15-tetradecoxyoctacosanoic acid
CID 123678388
13-methoxyhenicosanoic acid
CID 15389271
6-octoxyundecane
CID 20520524
10-decoxyicosane
CID 150196888
13-hydroperoxyoctadecanoic acid
CID 86209099
6,9,12-trimethoxyoctadecanoic acid
CID 22371562
4-methoxydodecanoic acid
CID 141170784
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 4-pentadecan-8-yloxybutanoic acid?
The IUPAC name of 4-pentadecan-8-yloxybutanoic acid (CID 138728813) is 4-pentadecan-8-yloxybutanoic acid.
What is the SMILES notation for 4-pentadecan-8-yloxybutanoic acid?
The canonical SMILES for 4-pentadecan-8-yloxybutanoic acid is CCCCCCCC(CCCCCCC)OCCCC(=O)O.
What is the InChIKey of 4-pentadecan-8-yloxybutanoic acid?
The InChIKey is DZYKGCDPEPFYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3/c1-3-5-7-9-11-14-18(15-12-10-8-6-4-2)22-17-13-16-19(20)21/h18H,3-17H2,1-2H3,(H,20,21).
What are the key properties of 4-pentadecan-8-yloxybutanoic acid?
4-pentadecan-8-yloxybutanoic acid has a molecular weight of 314.51 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentadecan-8-yloxybutanoic acid is sourced from PubChem (CID 138728813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).