methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate

C31H56O4 — CID 91065642

IUPACmethyl (Z)-28-methyl-20,25-dioxononacos-10-enoate
SMILESCOC(=O)CCCCCCCC/C=C\CCCCCCCCC(=O)CCCCC(=O)CCC(C)C
InChIInChI=1S/C31H56O4/c1-28(2)26-27-30(33)24-21-20-23-29(32)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-31(34)35-3/h4-5,28H,6-27H2,1-3H3/b5-4-
InChIKeySMGYTWRINLIDGS-PLNGDYQASA-N
MW492.79 g/mol
LogP9.09
Rot. Bonds26

About methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate

methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate (PubChem CID 91065642) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate.

Molecular Properties

Compound Namemethyl (Z)-28-methyl-20,25-dioxononacos-10-enoate
PubChem CID91065642
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Namemethyl (Z)-28-methyl-20,25-dioxononacos-10-enoate
SMILESCOC(=O)CCCCCCCC/C=C\CCCCCCCCC(=O)CCCCC(=O)CCC(C)C
InChIInChI=1S/C31H56O4/c1-28(2)26-27-30(33)24-21-20-23-29(32)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-31(34)35-3/h4-5,28H,6-27H2,1-3H3/b5-4-
InChIKeySMGYTWRINLIDGS-PLNGDYQASA-N
XLogP9.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

methyl 14-methylpentadec-10-enoate
CID 118599301
methyl (E)-15-methylhexadec-11-enoate
CID 5364661
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl 12-methyltridec-9-enoate
CID 140574334
methyl (Z)-17-methyloctadec-4-enoate
CID 10686436
methyl (Z,14R)-14-methylhexadec-7-enoate
CID 170988097
methyl (E)-14-methylhexadec-9-enoate
CID 91695396
dimethyl (11E,13E,15E,17E,19E,21E)-dotriaconta-11,13,15,17,19,21-hexaenedioate
CID 12073776
dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl 21-methyldocosanoate
CID 14178788
dimethyl 9-oxooctadecanedioate
CID 544455
methyl (Z)-dotriacont-15-enoate
CID 100966062

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate?
The IUPAC name of methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate (CID 91065642) is methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate.
What is the SMILES notation for methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate?
The canonical SMILES for methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate is COC(=O)CCCCCCCC/C=C\CCCCCCCCC(=O)CCCCC(=O)CCC(C)C.
What is the InChIKey of methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate?
The InChIKey is SMGYTWRINLIDGS-PLNGDYQASA-N. The full InChI is InChI=1S/C31H56O4/c1-28(2)26-27-30(33)24-21-20-23-29(32)22-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-25-31(34)35-3/h4-5,28H,6-27H2,1-3H3/b5-4-.
What are the key properties of methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate?
methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate has a molecular weight of 492.79 g/mol, XLogP of 9.09, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-28-methyl-20,25-dioxononacos-10-enoate is sourced from PubChem (CID 91065642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).