butan-2-yl (Z)-octadec-9-enoate

C22H42O2 — CID 12739678

IUPACbutan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)CC
InChIInChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(3)5-2/h12-13,21H,4-11,14-20H2,1-3H3/b13-12-
InChIKeyJSURHKGLFZLUHX-SEYXRHQNSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds17

About butan-2-yl (Z)-octadec-9-enoate

butan-2-yl (Z)-octadec-9-enoate (PubChem CID 12739678) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is butan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Namebutan-2-yl (Z)-octadec-9-enoate
PubChem CID12739678
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Namebutan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)CC
InChIInChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(3)5-2/h12-13,21H,4-11,14-20H2,1-3H3/b13-12-
InChIKeyJSURHKGLFZLUHX-SEYXRHQNSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
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

propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903
1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 141440294
decan-2-yl (9Z,12Z)-octadeca-9,12-dienoate
CID 174941829
propan-2-yl (Z)-dodec-6-enoate
CID 91750689
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
3-methylbutan-2-yl (Z)-octadec-9-enoate
CID 58096461
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125

Frequently Asked Questions

What is the IUPAC name of butan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of butan-2-yl (Z)-octadec-9-enoate (CID 12739678) is butan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for butan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for butan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)CC.
What is the InChIKey of butan-2-yl (Z)-octadec-9-enoate?
The InChIKey is JSURHKGLFZLUHX-SEYXRHQNSA-N. The full InChI is InChI=1S/C22H42O2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(23)24-21(3)5-2/h12-13,21H,4-11,14-20H2,1-3H3/b13-12-.
What are the key properties of butan-2-yl (Z)-octadec-9-enoate?
butan-2-yl (Z)-octadec-9-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 12739678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).