14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid

C31H58O7 — CID 91345514

IUPAC14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C31H58O7/c1-2-3-4-5-6-7-8-13-16-19-22-25-31(36)38-28(26-32)27-37-30(35)24-21-18-15-12-10-9-11-14-17-20-23-29(33)34/h28,32H,2-27H2,1H3,(H,33,34)
InChIKeyIDCUXMSEXUSVJN-UHFFFAOYSA-N
MW542.80 g/mol
LogP7.90
Rot. Bonds29

About 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid

14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid (PubChem CID 91345514) has the molecular formula C31H58O7 and a molecular weight of 542.80 g/mol. Its IUPAC name is 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid
PubChem CID91345514
Molecular FormulaC31H58O7
Molecular Weight542.80 g/mol
Exact Mass542.42
IUPAC Name14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C31H58O7/c1-2-3-4-5-6-7-8-13-16-19-22-25-31(36)38-28(26-32)27-37-30(35)24-21-18-15-12-10-9-11-14-17-20-23-29(33)34/h28,32H,2-27H2,1H3,(H,33,34)
InChIKeyIDCUXMSEXUSVJN-UHFFFAOYSA-N
XLogP7.90
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.80
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid?
The IUPAC name of 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid (CID 91345514) is 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid.
What is the SMILES notation for 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid?
The canonical SMILES for 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid is CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid?
The InChIKey is IDCUXMSEXUSVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O7/c1-2-3-4-5-6-7-8-13-16-19-22-25-31(36)38-28(26-32)27-37-30(35)24-21-18-15-12-10-9-11-14-17-20-23-29(33)34/h28,32H,2-27H2,1H3,(H,33,34).
What are the key properties of 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid?
14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid has a molecular weight of 542.80 g/mol, XLogP of 7.90, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-hydroxy-2-tetradecanoyloxypropoxy)-14-oxotetradecanoic acid is sourced from PubChem (CID 91345514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).