3-methylbutan-2-yl (Z)-octadec-9-enoate

C23H44O2 — CID 58096461

IUPAC3-methylbutan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C23H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(24)25-22(4)21(2)3/h12-13,21-22H,5-11,14-20H2,1-4H3/b13-12-
InChIKeyLSLDGURULXPOHU-SEYXRHQNSA-N
MW352.60 g/mol
LogP7.61
Rot. Bonds17

About 3-methylbutan-2-yl (Z)-octadec-9-enoate

3-methylbutan-2-yl (Z)-octadec-9-enoate (PubChem CID 58096461) has the molecular formula C23H44O2 and a molecular weight of 352.60 g/mol. Its IUPAC name is 3-methylbutan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (Z)-octadec-9-enoate
PubChem CID58096461
Molecular FormulaC23H44O2
Molecular Weight352.60 g/mol
Exact Mass352.33
IUPAC Name3-methylbutan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(C)C
InChIInChI=1S/C23H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(24)25-22(4)21(2)3/h12-13,21-22H,5-11,14-20H2,1-4H3/b13-12-
InChIKeyLSLDGURULXPOHU-SEYXRHQNSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.60
LogP ≤ 57.61
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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Related Compounds

3-methylbutan-2-yl icosanoate
CID 58052123
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
3-methylbutan-2-yl (E)-15-methylhenicos-13-enoate
CID 129129467
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[4,4-dihydroxy-3-[(Z)-octadec-9-enoyl]oxybutan-2-yl] (Z)-octadec-9-enoate
CID 88668414
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
propan-2-yl (E)-dodec-4-enoate
CID 91750679
propan-2-yl (E)-dodec-5-enoate
CID 91750680
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of 3-methylbutan-2-yl (Z)-octadec-9-enoate (CID 58096461) is 3-methylbutan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 3-methylbutan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for 3-methylbutan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)C(C)C.
What is the InChIKey of 3-methylbutan-2-yl (Z)-octadec-9-enoate?
The InChIKey is LSLDGURULXPOHU-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(24)25-22(4)21(2)3/h12-13,21-22H,5-11,14-20H2,1-4H3/b13-12-.
What are the key properties of 3-methylbutan-2-yl (Z)-octadec-9-enoate?
3-methylbutan-2-yl (Z)-octadec-9-enoate has a molecular weight of 352.60 g/mol, XLogP of 7.61, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 58096461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).