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

C26H50O2 — CID 56936030

IUPAC4-methylheptan-3-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C26H50O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h14-15,24-25H,5-13,16-23H2,1-4H3/b15-14-
InChIKeyJNAHKRYBYLASGC-PFONDFGASA-N
MW394.68 g/mol
LogP8.78
Rot. Bonds20

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

4-methylheptan-3-yl (Z)-octadec-9-enoate (PubChem CID 56936030) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 4-methylheptan-3-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name4-methylheptan-3-yl (Z)-octadec-9-enoate
PubChem CID56936030
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name4-methylheptan-3-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C26H50O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h14-15,24-25H,5-13,16-23H2,1-4H3/b15-14-
InChIKeyJNAHKRYBYLASGC-PFONDFGASA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.78
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)-octadec-9-enoate?
The IUPAC name of 4-methylheptan-3-yl (Z)-octadec-9-enoate (CID 56936030) is 4-methylheptan-3-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 4-methylheptan-3-yl (Z)-octadec-9-enoate?
The canonical SMILES for 4-methylheptan-3-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC.
What is the InChIKey of 4-methylheptan-3-yl (Z)-octadec-9-enoate?
The InChIKey is JNAHKRYBYLASGC-PFONDFGASA-N. The full InChI is InChI=1S/C26H50O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h14-15,24-25H,5-13,16-23H2,1-4H3/b15-14-.
What are the key properties of 4-methylheptan-3-yl (Z)-octadec-9-enoate?
4-methylheptan-3-yl (Z)-octadec-9-enoate has a molecular weight of 394.68 g/mol, XLogP of 8.78, 20 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)-octadec-9-enoate is sourced from PubChem (CID 56936030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).