dimethyl (E)-triacont-15-enedioate

C32H60O4 — CID 10767955

IUPACdimethyl (E)-triacont-15-enedioate
SMILESCOC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C32H60O4/c1-35-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)36-2/h3-4H,5-30H2,1-2H3/b4-3+
InChIKeyMZORDYXQKXIXQT-ONEGZZNKSA-N
MW508.83 g/mol
LogP10.03
Rot. Bonds28

About dimethyl (E)-triacont-15-enedioate

dimethyl (E)-triacont-15-enedioate (PubChem CID 10767955) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is dimethyl (E)-triacont-15-enedioate.

Molecular Properties

Compound Namedimethyl (E)-triacont-15-enedioate
PubChem CID10767955
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Namedimethyl (E)-triacont-15-enedioate
SMILESCOC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC
InChIInChI=1S/C32H60O4/c1-35-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)36-2/h3-4H,5-30H2,1-2H3/b4-3+
InChIKeyMZORDYXQKXIXQT-ONEGZZNKSA-N
XLogP10.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.03
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

dimethyl (E)-hexacos-3-enedioate
CID 118195406
methyl (E)-hexadec-11-enoate
CID 5364696
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
(Z)-16-methoxy-16-oxohexadec-7-enoic acid
CID 156891963
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-octadec-15-enoate
CID 12963319
methyl (Z)-hexadec-12-enoate
CID 10978485
methyl (E)-octadec-12-enoate
CID 5364503
dimethyl (E)-non-3-enedioate
CID 14690983

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-triacont-15-enedioate?
The IUPAC name of dimethyl (E)-triacont-15-enedioate (CID 10767955) is dimethyl (E)-triacont-15-enedioate.
What is the SMILES notation for dimethyl (E)-triacont-15-enedioate?
The canonical SMILES for dimethyl (E)-triacont-15-enedioate is COC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl (E)-triacont-15-enedioate?
The InChIKey is MZORDYXQKXIXQT-ONEGZZNKSA-N. The full InChI is InChI=1S/C32H60O4/c1-35-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)36-2/h3-4H,5-30H2,1-2H3/b4-3+.
What are the key properties of dimethyl (E)-triacont-15-enedioate?
dimethyl (E)-triacont-15-enedioate has a molecular weight of 508.83 g/mol, XLogP of 10.03, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-triacont-15-enedioate is sourced from PubChem (CID 10767955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).