12-heptadecanoyloxytetradecanoic acid

C31H60O4 — CID 133049066

IUPAC12-heptadecanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31(34)35-29(4-2)26-23-20-17-15-16-18-21-24-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33)
InChIKeyBCSCBELRCQXPHH-UHFFFAOYSA-N
MW496.82 g/mol
LogP10.17
Rot. Bonds28

About 12-heptadecanoyloxytetradecanoic acid

12-heptadecanoyloxytetradecanoic acid (PubChem CID 133049066) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 12-heptadecanoyloxytetradecanoic acid.

Molecular Properties

Compound Name12-heptadecanoyloxytetradecanoic acid
PubChem CID133049066
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name12-heptadecanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCC(=O)O
InChIInChI=1S/C31H60O4/c1-3-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31(34)35-29(4-2)26-23-20-17-15-16-18-21-24-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33)
InChIKeyBCSCBELRCQXPHH-UHFFFAOYSA-N
XLogP10.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 510.17
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
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
5-icosanoyloxyheptanoic acid
CID 138303172
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404
10-pentadecanoyloxytetracosanoic acid
CID 133048699
12-icosanoyloxydocosanoic acid
CID 133049999
9-oxo-9-pentadecan-8-yloxynonanoic acid
CID 129232477
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 12-heptadecanoyloxytetradecanoic acid?
The IUPAC name of 12-heptadecanoyloxytetradecanoic acid (CID 133049066) is 12-heptadecanoyloxytetradecanoic acid.
What is the SMILES notation for 12-heptadecanoyloxytetradecanoic acid?
The canonical SMILES for 12-heptadecanoyloxytetradecanoic acid is CCCCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-heptadecanoyloxytetradecanoic acid?
The InChIKey is BCSCBELRCQXPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-3-5-6-7-8-9-10-11-12-13-14-19-22-25-28-31(34)35-29(4-2)26-23-20-17-15-16-18-21-24-27-30(32)33/h29H,3-28H2,1-2H3,(H,32,33).
What are the key properties of 12-heptadecanoyloxytetradecanoic acid?
12-heptadecanoyloxytetradecanoic acid has a molecular weight of 496.82 g/mol, XLogP of 10.17, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-heptadecanoyloxytetradecanoic acid is sourced from PubChem (CID 133049066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).