butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate

C40H72O4 — CID 140973214

IUPACbutyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(=O)C(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)OCCCC
InChIInChI=1S/C40H72O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37(40(43)44-36-9-6-3)39(42)38(41)35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h20-23,37H,4-19,24-36H2,1-3H3/b22-20-,23-21-
InChIKeySGUQPXYUYKSKKB-YEUCEMRASA-N
MW617.01 g/mol
LogP12.38
Rot. Bonds34

About butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate

butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate (PubChem CID 140973214) has the molecular formula C40H72O4 and a molecular weight of 617.01 g/mol. Its IUPAC name is butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate.

Molecular Properties

Compound Namebutyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate
PubChem CID140973214
Molecular FormulaC40H72O4
Molecular Weight617.01 g/mol
Exact Mass616.54
IUPAC Namebutyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate
SMILESCCCCCCCC/C=C\CCCCCCC(=O)C(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)OCCCC
InChIInChI=1S/C40H72O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37(40(43)44-36-9-6-3)39(42)38(41)35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h20-23,37H,4-19,24-36H2,1-3H3/b22-20-,23-21-
InChIKeySGUQPXYUYKSKKB-YEUCEMRASA-N
XLogP12.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.01
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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'}

Analyze butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate with MolForge

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Launch Full Analysis

Related Compounds

heptyl 2-hexadecyl-3,4-dioxoicosanoate
CID 141366854
methyl 3,4-dioxo-2-tetradecyloctadecanoate
CID 141348493
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
butyl (Z)-docos-13-enoate
CID 6436513
butyl tetradec-6-enoate
CID 123290881
butyl undec-4-enoate
CID 123192913
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
butyl (E)-dec-4-enoate
CID 88959422
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234
2-hexadec-7-enylpropanedioic acid
CID 173063889

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate?
The IUPAC name of butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate (CID 140973214) is butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate.
What is the SMILES notation for butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate?
The canonical SMILES for butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate is CCCCCCCC/C=C\CCCCCCC(=O)C(=O)C(CCCCCC/C=C\CCCCCCCC)C(=O)OCCCC.
What is the InChIKey of butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate?
The InChIKey is SGUQPXYUYKSKKB-YEUCEMRASA-N. The full InChI is InChI=1S/C40H72O4/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-37(40(43)44-36-9-6-3)39(42)38(41)35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h20-23,37H,4-19,24-36H2,1-3H3/b22-20-,23-21-.
What are the key properties of butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate?
butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate has a molecular weight of 617.01 g/mol, XLogP of 12.38, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-2-[(Z)-hexadec-7-enyl]-3,4-dioxoicos-11-enoate is sourced from PubChem (CID 140973214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).