7-heptadecanoyloxytridecanoic acid

C30H58O4 — CID 138133649

IUPAC7-heptadecanoyloxytridecanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O
InChIInChI=1S/C30H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-30(33)34-28(24-20-8-6-4-2)25-21-19-22-26-29(31)32/h28H,3-27H2,1-2H3,(H,31,32)
InChIKeyCDIWWTGMKJRNOJ-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.78
Rot. Bonds27

About 7-heptadecanoyloxytridecanoic acid

7-heptadecanoyloxytridecanoic acid (PubChem CID 138133649) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 7-heptadecanoyloxytridecanoic acid.

Molecular Properties

Compound Name7-heptadecanoyloxytridecanoic acid
PubChem CID138133649
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name7-heptadecanoyloxytridecanoic acid
SMILESCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O
InChIInChI=1S/C30H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-30(33)34-28(24-20-8-6-4-2)25-21-19-22-26-29(31)32/h28H,3-27H2,1-2H3,(H,31,32)
InChIKeyCDIWWTGMKJRNOJ-UHFFFAOYSA-N
XLogP9.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.78
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

11-tetracosanoyloxytetracosanoic acid
CID 133051703
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320
12-hexadecanoyloxytetracosanoic acid
CID 133048932

Frequently Asked Questions

What is the IUPAC name of 7-heptadecanoyloxytridecanoic acid?
The IUPAC name of 7-heptadecanoyloxytridecanoic acid (CID 138133649) is 7-heptadecanoyloxytridecanoic acid.
What is the SMILES notation for 7-heptadecanoyloxytridecanoic acid?
The canonical SMILES for 7-heptadecanoyloxytridecanoic acid is CCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-heptadecanoyloxytridecanoic acid?
The InChIKey is CDIWWTGMKJRNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-30(33)34-28(24-20-8-6-4-2)25-21-19-22-26-29(31)32/h28H,3-27H2,1-2H3,(H,31,32).
What are the key properties of 7-heptadecanoyloxytridecanoic acid?
7-heptadecanoyloxytridecanoic acid has a molecular weight of 482.79 g/mol, XLogP of 9.78, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-heptadecanoyloxytridecanoic acid is sourced from PubChem (CID 138133649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).