octan-2-yl 16-methylheptadecanoate

C26H52O2 — CID 86200975

IUPACoctan-2-yl 16-methylheptadecanoate
SMILESCCCCCCC(C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-5-6-7-19-22-25(4)28-26(27)23-20-17-15-13-11-9-8-10-12-14-16-18-21-24(2)3/h24-25H,5-23H2,1-4H3
InChIKeyOAQWWRSICWQQSE-UHFFFAOYSA-N
MW396.70 g/mol
LogP9.01
Rot. Bonds21

About octan-2-yl 16-methylheptadecanoate

octan-2-yl 16-methylheptadecanoate (PubChem CID 86200975) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is octan-2-yl 16-methylheptadecanoate.

Molecular Properties

Compound Nameoctan-2-yl 16-methylheptadecanoate
PubChem CID86200975
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Nameoctan-2-yl 16-methylheptadecanoate
SMILESCCCCCCC(C)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C26H52O2/c1-5-6-7-19-22-25(4)28-26(27)23-20-17-15-13-11-9-8-10-12-14-16-18-21-24(2)3/h24-25H,5-23H2,1-4H3
InChIKeyOAQWWRSICWQQSE-UHFFFAOYSA-N
XLogP9.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
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 octan-2-yl 16-methylheptadecanoate?
The IUPAC name of octan-2-yl 16-methylheptadecanoate (CID 86200975) is octan-2-yl 16-methylheptadecanoate.
What is the SMILES notation for octan-2-yl 16-methylheptadecanoate?
The canonical SMILES for octan-2-yl 16-methylheptadecanoate is CCCCCCC(C)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of octan-2-yl 16-methylheptadecanoate?
The InChIKey is OAQWWRSICWQQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-5-6-7-19-22-25(4)28-26(27)23-20-17-15-13-11-9-8-10-12-14-16-18-21-24(2)3/h24-25H,5-23H2,1-4H3.
What are the key properties of octan-2-yl 16-methylheptadecanoate?
octan-2-yl 16-methylheptadecanoate has a molecular weight of 396.70 g/mol, XLogP of 9.01, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 16-methylheptadecanoate is sourced from PubChem (CID 86200975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).