3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate

C31H54O5 — CID 174490795

IUPAC3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C(=O)C(=O)OC(=O)CC(C)=O)(C(C)C)C(C)C
InChIInChI=1S/C31H54O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(25(2)3,26(4)5)29(34)30(35)36-28(33)24-27(6)32/h14-15,25-26H,7-13,16-24H2,1-6H3/b15-14-
InChIKeyVUQWWKGFCHPETN-PFONDFGASA-N
MW506.77 g/mol
LogP8.33
Rot. Bonds22

About 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate

3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate (PubChem CID 174490795) has the molecular formula C31H54O5 and a molecular weight of 506.77 g/mol. Its IUPAC name is 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate.

Molecular Properties

Compound Name3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate
PubChem CID174490795
Molecular FormulaC31H54O5
Molecular Weight506.77 g/mol
Exact Mass506.40
IUPAC Name3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCC(C(=O)C(=O)OC(=O)CC(C)=O)(C(C)C)C(C)C
InChIInChI=1S/C31H54O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(25(2)3,26(4)5)29(34)30(35)36-28(33)24-27(6)32/h14-15,25-26H,7-13,16-24H2,1-6H3/b15-14-
InChIKeyVUQWWKGFCHPETN-PFONDFGASA-N
XLogP8.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.77
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 173292862
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
3-oxobutanoyl dodecanoate
CID 154312748
acetyl (Z)-octadec-9-enoate
CID 11174744
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
CID 174485858
propan-2-yl (E)-dodec-4-enoate
CID 91750679

Frequently Asked Questions

What is the IUPAC name of 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate?
The IUPAC name of 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate (CID 174490795) is 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate.
What is the SMILES notation for 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate?
The canonical SMILES for 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate is CCCCCCCC/C=C\CCCCCCCCC(C(=O)C(=O)OC(=O)CC(C)=O)(C(C)C)C(C)C.
What is the InChIKey of 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate?
The InChIKey is VUQWWKGFCHPETN-PFONDFGASA-N. The full InChI is InChI=1S/C31H54O5/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(25(2)3,26(4)5)29(34)30(35)36-28(33)24-27(6)32/h14-15,25-26H,7-13,16-24H2,1-6H3/b15-14-.
What are the key properties of 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate?
3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate has a molecular weight of 506.77 g/mol, XLogP of 8.33, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobutanoyl (Z)-2-oxo-3,3-di(propan-2-yl)henicos-12-enoate is sourced from PubChem (CID 174490795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).