9-(2-hydroxypropoxycarbonyl)heptadecanoic acid

C21H40O5 — CID 18354793

IUPAC9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(=O)O)C(=O)OCC(C)O
InChIInChI=1S/C21H40O5/c1-3-4-5-6-8-11-14-19(21(25)26-17-18(2)22)15-12-9-7-10-13-16-20(23)24/h18-19,22H,3-17H2,1-2H3,(H,23,24)
InChIKeyLAGYRRLYKVMUQK-UHFFFAOYSA-N
MW372.55 g/mol
LogP5.09
Rot. Bonds18

About 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid

9-(2-hydroxypropoxycarbonyl)heptadecanoic acid (PubChem CID 18354793) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid.

Molecular Properties

Compound Name9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
PubChem CID18354793
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
SMILESCCCCCCCCC(CCCCCCCC(=O)O)C(=O)OCC(C)O
InChIInChI=1S/C21H40O5/c1-3-4-5-6-8-11-14-19(21(25)26-17-18(2)22)15-12-9-7-10-13-16-20(23)24/h18-19,22H,3-17H2,1-2H3,(H,23,24)
InChIKeyLAGYRRLYKVMUQK-UHFFFAOYSA-N
XLogP5.09
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

11-octoxycarbonylheptadecanoic acid
CID 22496673
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(11S)-11-methylhexadecanoic acid
CID 162980930
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
19-ethoxycarbonylpentatriacont-9-enoic acid
CID 91126392
bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
CID 175526469

Frequently Asked Questions

What is the IUPAC name of 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid?
The IUPAC name of 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid (CID 18354793) is 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid.
What is the SMILES notation for 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid?
The canonical SMILES for 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid is CCCCCCCCC(CCCCCCCC(=O)O)C(=O)OCC(C)O.
What is the InChIKey of 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid?
The InChIKey is LAGYRRLYKVMUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-3-4-5-6-8-11-14-19(21(25)26-17-18(2)22)15-12-9-7-10-13-16-20(23)24/h18-19,22H,3-17H2,1-2H3,(H,23,24).
What are the key properties of 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid?
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid has a molecular weight of 372.55 g/mol, XLogP of 5.09, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-hydroxypropoxycarbonyl)heptadecanoic acid is sourced from PubChem (CID 18354793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).