4-methylheptan-3-yl (Z)-hexadec-9-enoate

C24H46O2 — CID 56936032

IUPAC4-methylheptan-3-yl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C24H46O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h12-13,22-23H,5-11,14-21H2,1-4H3/b13-12-
InChIKeySXBQGMISTDXSCC-SEYXRHQNSA-N
MW366.63 g/mol
LogP8.00
Rot. Bonds18

About 4-methylheptan-3-yl (Z)-hexadec-9-enoate

4-methylheptan-3-yl (Z)-hexadec-9-enoate (PubChem CID 56936032) has the molecular formula C24H46O2 and a molecular weight of 366.63 g/mol. Its IUPAC name is 4-methylheptan-3-yl (Z)-hexadec-9-enoate.

Molecular Properties

Compound Name4-methylheptan-3-yl (Z)-hexadec-9-enoate
PubChem CID56936032
Molecular FormulaC24H46O2
Molecular Weight366.63 g/mol
Exact Mass366.35
IUPAC Name4-methylheptan-3-yl (Z)-hexadec-9-enoate
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C24H46O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h12-13,22-23H,5-11,14-21H2,1-4H3/b13-12-
InChIKeySXBQGMISTDXSCC-SEYXRHQNSA-N
XLogP8.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.63
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-3-yl (Z)-hexadec-9-enoate?
The IUPAC name of 4-methylheptan-3-yl (Z)-hexadec-9-enoate (CID 56936032) is 4-methylheptan-3-yl (Z)-hexadec-9-enoate.
What is the SMILES notation for 4-methylheptan-3-yl (Z)-hexadec-9-enoate?
The canonical SMILES for 4-methylheptan-3-yl (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC.
What is the InChIKey of 4-methylheptan-3-yl (Z)-hexadec-9-enoate?
The InChIKey is SXBQGMISTDXSCC-SEYXRHQNSA-N. The full InChI is InChI=1S/C24H46O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-24(25)26-23(7-3)22(4)20-6-2/h12-13,22-23H,5-11,14-21H2,1-4H3/b13-12-.
What are the key properties of 4-methylheptan-3-yl (Z)-hexadec-9-enoate?
4-methylheptan-3-yl (Z)-hexadec-9-enoate has a molecular weight of 366.63 g/mol, XLogP of 8.00, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-3-yl (Z)-hexadec-9-enoate is sourced from PubChem (CID 56936032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).