13-heptanoyloxytridecyl 3-heptyldecanoate

C37H72O4 — CID 174194530

IUPAC13-heptanoyloxytridecyl 3-heptyldecanoate
SMILESCCCCCCCC(CCCCCCC)CC(=O)OCCCCCCCCCCCCCOC(=O)CCCCCC
InChIInChI=1S/C37H72O4/c1-4-7-10-20-24-29-35(30-25-21-11-8-5-2)34-37(39)41-33-28-23-19-17-15-13-14-16-18-22-27-32-40-36(38)31-26-12-9-6-3/h35H,4-34H2,1-3H3
InChIKeyOYPCRWZYDLGUFV-UHFFFAOYSA-N
MW580.98 g/mol
LogP12.06
Rot. Bonds33

About 13-heptanoyloxytridecyl 3-heptyldecanoate

13-heptanoyloxytridecyl 3-heptyldecanoate (PubChem CID 174194530) has the molecular formula C37H72O4 and a molecular weight of 580.98 g/mol. Its IUPAC name is 13-heptanoyloxytridecyl 3-heptyldecanoate.

Molecular Properties

Compound Name13-heptanoyloxytridecyl 3-heptyldecanoate
PubChem CID174194530
Molecular FormulaC37H72O4
Molecular Weight580.98 g/mol
Exact Mass580.54
IUPAC Name13-heptanoyloxytridecyl 3-heptyldecanoate
SMILESCCCCCCCC(CCCCCCC)CC(=O)OCCCCCCCCCCCCCOC(=O)CCCCCC
InChIInChI=1S/C37H72O4/c1-4-7-10-20-24-29-35(30-25-21-11-8-5-2)34-37(39)41-33-28-23-19-17-15-13-14-16-18-22-27-32-40-36(38)31-26-12-9-6-3/h35H,4-34H2,1-3H3
InChIKeyOYPCRWZYDLGUFV-UHFFFAOYSA-N
XLogP12.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 3-ethyltridecanedioate
CID 87117223
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
7-ethylhexadecyl hexanoate
CID 141147025
butyl 3-dodecylheptadecanoate
CID 23148765
dibutyl 3-ethyltridecanedioate
CID 87116234
dioctyl 4-ethyloctadecanedioate
CID 87117289
2-butanoyloxyethyl 3-butylnonanoate
CID 174251847
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
3-decyltridecyl octanoate
CID 177165156
1-O-decyl 7-O-dodecyl heptanedioate
CID 91718463

Frequently Asked Questions

What is the IUPAC name of 13-heptanoyloxytridecyl 3-heptyldecanoate?
The IUPAC name of 13-heptanoyloxytridecyl 3-heptyldecanoate (CID 174194530) is 13-heptanoyloxytridecyl 3-heptyldecanoate.
What is the SMILES notation for 13-heptanoyloxytridecyl 3-heptyldecanoate?
The canonical SMILES for 13-heptanoyloxytridecyl 3-heptyldecanoate is CCCCCCCC(CCCCCCC)CC(=O)OCCCCCCCCCCCCCOC(=O)CCCCCC.
What is the InChIKey of 13-heptanoyloxytridecyl 3-heptyldecanoate?
The InChIKey is OYPCRWZYDLGUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O4/c1-4-7-10-20-24-29-35(30-25-21-11-8-5-2)34-37(39)41-33-28-23-19-17-15-13-14-16-18-22-27-32-40-36(38)31-26-12-9-6-3/h35H,4-34H2,1-3H3.
What are the key properties of 13-heptanoyloxytridecyl 3-heptyldecanoate?
13-heptanoyloxytridecyl 3-heptyldecanoate has a molecular weight of 580.98 g/mol, XLogP of 12.06, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-heptanoyloxytridecyl 3-heptyldecanoate is sourced from PubChem (CID 174194530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).