7-pentadecanoyloxydodecanoic acid

C27H52O4 — CID 138199072

IUPAC7-pentadecanoyloxydodecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCC(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-27(30)31-25(21-17-6-4-2)22-18-16-19-23-26(28)29/h25H,3-24H2,1-2H3,(H,28,29)
InChIKeyKYKSFHBPITUEIM-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.60
Rot. Bonds24

About 7-pentadecanoyloxydodecanoic acid

7-pentadecanoyloxydodecanoic acid (PubChem CID 138199072) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 7-pentadecanoyloxydodecanoic acid.

Molecular Properties

Compound Name7-pentadecanoyloxydodecanoic acid
PubChem CID138199072
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name7-pentadecanoyloxydodecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCC(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-27(30)31-25(21-17-6-4-2)22-18-16-19-23-26(28)29/h25H,3-24H2,1-2H3,(H,28,29)
InChIKeyKYKSFHBPITUEIM-UHFFFAOYSA-N
XLogP8.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.60
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-pentadecanoyloxydodecanoic acid?
The IUPAC name of 7-pentadecanoyloxydodecanoic acid (CID 138199072) is 7-pentadecanoyloxydodecanoic acid.
What is the SMILES notation for 7-pentadecanoyloxydodecanoic acid?
The canonical SMILES for 7-pentadecanoyloxydodecanoic acid is CCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCC(=O)O.
What is the InChIKey of 7-pentadecanoyloxydodecanoic acid?
The InChIKey is KYKSFHBPITUEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-20-24-27(30)31-25(21-17-6-4-2)22-18-16-19-23-26(28)29/h25H,3-24H2,1-2H3,(H,28,29).
What are the key properties of 7-pentadecanoyloxydodecanoic acid?
7-pentadecanoyloxydodecanoic acid has a molecular weight of 440.71 g/mol, XLogP of 8.60, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentadecanoyloxydodecanoic acid is sourced from PubChem (CID 138199072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).