hexadecan-7-yl 2-hexyldecanoate

C32H64O2 — CID 87337783

IUPAChexadecan-7-yl 2-hexyldecanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C32H64O2/c1-5-9-13-17-19-21-25-29-31(28-24-16-12-8-4)34-32(33)30(26-22-15-11-7-3)27-23-20-18-14-10-6-2/h30-31H,5-29H2,1-4H3
InChIKeyKXMLMTSYPNGSGI-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.35
Rot. Bonds27

About hexadecan-7-yl 2-hexyldecanoate

hexadecan-7-yl 2-hexyldecanoate (PubChem CID 87337783) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is hexadecan-7-yl 2-hexyldecanoate.

Molecular Properties

Compound Namehexadecan-7-yl 2-hexyldecanoate
PubChem CID87337783
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Namehexadecan-7-yl 2-hexyldecanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C32H64O2/c1-5-9-13-17-19-21-25-29-31(28-24-16-12-8-4)34-32(33)30(26-22-15-11-7-3)27-23-20-18-14-10-6-2/h30-31H,5-29H2,1-4H3
InChIKeyKXMLMTSYPNGSGI-UHFFFAOYSA-N
XLogP11.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexadecan-7-yl 2-hexyldecanoate?
The IUPAC name of hexadecan-7-yl 2-hexyldecanoate (CID 87337783) is hexadecan-7-yl 2-hexyldecanoate.
What is the SMILES notation for hexadecan-7-yl 2-hexyldecanoate?
The canonical SMILES for hexadecan-7-yl 2-hexyldecanoate is CCCCCCCCCC(CCCCCC)OC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of hexadecan-7-yl 2-hexyldecanoate?
The InChIKey is KXMLMTSYPNGSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-5-9-13-17-19-21-25-29-31(28-24-16-12-8-4)34-32(33)30(26-22-15-11-7-3)27-23-20-18-14-10-6-2/h30-31H,5-29H2,1-4H3.
What are the key properties of hexadecan-7-yl 2-hexyldecanoate?
hexadecan-7-yl 2-hexyldecanoate has a molecular weight of 480.86 g/mol, XLogP of 11.35, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 2-hexyldecanoate is sourced from PubChem (CID 87337783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).