3-decoxycarbonyl-4-methylpentanoic acid

C17H32O4 — CID 134555211

IUPAC3-decoxycarbonyl-4-methylpentanoic acid
SMILESCCCCCCCCCCOC(=O)C(CC(=O)O)C(C)C
InChIInChI=1S/C17H32O4/c1-4-5-6-7-8-9-10-11-12-21-17(20)15(14(2)3)13-16(18)19/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyXFTFGEWJHPGELU-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.42
Rot. Bonds13

About 3-decoxycarbonyl-4-methylpentanoic acid

3-decoxycarbonyl-4-methylpentanoic acid (PubChem CID 134555211) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 3-decoxycarbonyl-4-methylpentanoic acid.

Molecular Properties

Compound Name3-decoxycarbonyl-4-methylpentanoic acid
PubChem CID134555211
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name3-decoxycarbonyl-4-methylpentanoic acid
SMILESCCCCCCCCCCOC(=O)C(CC(=O)O)C(C)C
InChIInChI=1S/C17H32O4/c1-4-5-6-7-8-9-10-11-12-21-17(20)15(14(2)3)13-16(18)19/h14-15H,4-13H2,1-3H3,(H,18,19)
InChIKeyXFTFGEWJHPGELU-UHFFFAOYSA-N
XLogP4.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.42
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

3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
pentyl 2-(aminomethyl)-3-methylbutanoate
CID 65218144
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
3-bromo-4-oxo-4-pentoxybutanoic acid
CID 59549468
dipentyl 2-propan-2-yltetradecanedioate
CID 87116289
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
dodecyl 2-amino-3-methylbutanoate
CID 6453804
heptyl 2-aminopropanoate
CID 14657662
heptadecyl (2S)-2-aminopropanoate
CID 122384608
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340

Frequently Asked Questions

What is the IUPAC name of 3-decoxycarbonyl-4-methylpentanoic acid?
The IUPAC name of 3-decoxycarbonyl-4-methylpentanoic acid (CID 134555211) is 3-decoxycarbonyl-4-methylpentanoic acid.
What is the SMILES notation for 3-decoxycarbonyl-4-methylpentanoic acid?
The canonical SMILES for 3-decoxycarbonyl-4-methylpentanoic acid is CCCCCCCCCCOC(=O)C(CC(=O)O)C(C)C.
What is the InChIKey of 3-decoxycarbonyl-4-methylpentanoic acid?
The InChIKey is XFTFGEWJHPGELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-4-5-6-7-8-9-10-11-12-21-17(20)15(14(2)3)13-16(18)19/h14-15H,4-13H2,1-3H3,(H,18,19).
What are the key properties of 3-decoxycarbonyl-4-methylpentanoic acid?
3-decoxycarbonyl-4-methylpentanoic acid has a molecular weight of 300.44 g/mol, XLogP of 4.42, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxycarbonyl-4-methylpentanoic acid is sourced from PubChem (CID 134555211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).