octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate

C29H50O4 — CID 87492993

IUPACoctadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate
SMILESC=CC(=O)CC(C)(CC(=O)C=C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H50O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-28(32)29(4,24-26(30)6-2)25-27(31)7-3/h6-7H,2-3,5,8-25H2,1,4H3
InChIKeyUCQYLUBJDPGRLW-UHFFFAOYSA-N
MW462.72 g/mol
LogP8.09
Rot. Bonds24

About octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate

octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate (PubChem CID 87492993) has the molecular formula C29H50O4 and a molecular weight of 462.72 g/mol. Its IUPAC name is octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate.

Molecular Properties

Compound Nameoctadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate
PubChem CID87492993
Molecular FormulaC29H50O4
Molecular Weight462.72 g/mol
Exact Mass462.37
IUPAC Nameoctadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate
SMILESC=CC(=O)CC(C)(CC(=O)C=C)C(=O)OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C29H50O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-28(32)29(4,24-26(30)6-2)25-27(31)7-3/h6-7H,2-3,5,8-25H2,1,4H3
InChIKeyUCQYLUBJDPGRLW-UHFFFAOYSA-N
XLogP8.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate?
The IUPAC name of octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate (CID 87492993) is octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate.
What is the SMILES notation for octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate?
The canonical SMILES for octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate is C=CC(=O)CC(C)(CC(=O)C=C)C(=O)OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate?
The InChIKey is UCQYLUBJDPGRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33-28(32)29(4,24-26(30)6-2)25-27(31)7-3/h6-7H,2-3,5,8-25H2,1,4H3.
What are the key properties of octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate?
octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate has a molecular weight of 462.72 g/mol, XLogP of 8.09, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-methyl-4-oxo-2-(2-oxobut-3-enyl)hex-5-enoate is sourced from PubChem (CID 87492993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).