hexadecan-7-yl 7,7-dimethyloctanoate

C26H52O2 — CID 18374177

IUPAChexadecan-7-yl 7,7-dimethyloctanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C26H52O2/c1-6-8-10-12-13-14-17-21-24(20-16-11-9-7-2)28-25(27)22-18-15-19-23-26(3,4)5/h24H,6-23H2,1-5H3
InChIKeyJIAVUMAJCIDZOU-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds19

About hexadecan-7-yl 7,7-dimethyloctanoate

hexadecan-7-yl 7,7-dimethyloctanoate (PubChem CID 18374177) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is hexadecan-7-yl 7,7-dimethyloctanoate.

Molecular Properties

Compound Namehexadecan-7-yl 7,7-dimethyloctanoate
PubChem CID18374177
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Namehexadecan-7-yl 7,7-dimethyloctanoate
SMILESCCCCCCCCCC(CCCCCC)OC(=O)CCCCCC(C)(C)C
InChIInChI=1S/C26H52O2/c1-6-8-10-12-13-14-17-21-24(20-16-11-9-7-2)28-25(27)22-18-15-19-23-26(3,4)5/h24H,6-23H2,1-5H3
InChIKeyJIAVUMAJCIDZOU-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 59.01
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 7,7-dimethyloctanoate?
The IUPAC name of hexadecan-7-yl 7,7-dimethyloctanoate (CID 18374177) is hexadecan-7-yl 7,7-dimethyloctanoate.
What is the SMILES notation for hexadecan-7-yl 7,7-dimethyloctanoate?
The canonical SMILES for hexadecan-7-yl 7,7-dimethyloctanoate is CCCCCCCCCC(CCCCCC)OC(=O)CCCCCC(C)(C)C.
What is the InChIKey of hexadecan-7-yl 7,7-dimethyloctanoate?
The InChIKey is JIAVUMAJCIDZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-6-8-10-12-13-14-17-21-24(20-16-11-9-7-2)28-25(27)22-18-15-19-23-26(3,4)5/h24H,6-23H2,1-5H3.
What are the key properties of hexadecan-7-yl 7,7-dimethyloctanoate?
hexadecan-7-yl 7,7-dimethyloctanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecan-7-yl 7,7-dimethyloctanoate is sourced from PubChem (CID 18374177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).