9-octan-3-yloxycarbonylheptadecanoic acid

C26H50O4 — CID 87145098

IUPAC9-octan-3-yloxycarbonylheptadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(=O)O)C(=O)OC(CC)CCCCC
InChIInChI=1S/C26H50O4/c1-4-7-9-10-12-16-19-23(20-17-13-11-14-18-22-25(27)28)26(29)30-24(6-3)21-15-8-5-2/h23-24H,4-22H2,1-3H3,(H,27,28)
InChIKeyQZTJYTYFCUXHAB-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.07
Rot. Bonds22

About 9-octan-3-yloxycarbonylheptadecanoic acid

9-octan-3-yloxycarbonylheptadecanoic acid (PubChem CID 87145098) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 9-octan-3-yloxycarbonylheptadecanoic acid.

Molecular Properties

Compound Name9-octan-3-yloxycarbonylheptadecanoic acid
PubChem CID87145098
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name9-octan-3-yloxycarbonylheptadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(=O)O)C(=O)OC(CC)CCCCC
InChIInChI=1S/C26H50O4/c1-4-7-9-10-12-16-19-23(20-17-13-11-14-18-22-25(27)28)26(29)30-24(6-3)21-15-8-5-2/h23-24H,4-22H2,1-3H3,(H,27,28)
InChIKeyQZTJYTYFCUXHAB-UHFFFAOYSA-N
XLogP8.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.07
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

6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
(4S)-4-amino-5-dodecan-3-yloxy-5-oxopentanoic acid
CID 131716961
5-icosanoyloxyheptanoic acid
CID 138303172
13-hydroperoxyoctadecanoic acid
CID 86209099
11-octoxycarbonylheptadecanoic acid
CID 22496673
13-methoxyhenicosanoic acid
CID 15389271
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396

Frequently Asked Questions

What is the IUPAC name of 9-octan-3-yloxycarbonylheptadecanoic acid?
The IUPAC name of 9-octan-3-yloxycarbonylheptadecanoic acid (CID 87145098) is 9-octan-3-yloxycarbonylheptadecanoic acid.
What is the SMILES notation for 9-octan-3-yloxycarbonylheptadecanoic acid?
The canonical SMILES for 9-octan-3-yloxycarbonylheptadecanoic acid is CCCCCCCCC(CCCCCCCC(=O)O)C(=O)OC(CC)CCCCC.
What is the InChIKey of 9-octan-3-yloxycarbonylheptadecanoic acid?
The InChIKey is QZTJYTYFCUXHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-4-7-9-10-12-16-19-23(20-17-13-11-14-18-22-25(27)28)26(29)30-24(6-3)21-15-8-5-2/h23-24H,4-22H2,1-3H3,(H,27,28).
What are the key properties of 9-octan-3-yloxycarbonylheptadecanoic acid?
9-octan-3-yloxycarbonylheptadecanoic acid has a molecular weight of 426.68 g/mol, XLogP of 8.07, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octan-3-yloxycarbonylheptadecanoic acid is sourced from PubChem (CID 87145098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).