dimethyl octadec-9-enedioate;methyl dec-9-enoate

C31H56O6 — CID 159471002

IUPACdimethyl octadec-9-enedioate;methyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OC.COC(=O)CCCCCCCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C20H36O4.C11H20O2/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2;1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4H,5-18H2,1-2H3;3H,1,4-10H2,2H3
InChIKeyLVUNPECOPKPPBV-UHFFFAOYSA-N
MW524.78 g/mol
LogP8.43
Rot. Bonds24

About dimethyl octadec-9-enedioate;methyl dec-9-enoate

dimethyl octadec-9-enedioate;methyl dec-9-enoate (PubChem CID 159471002) has the molecular formula C31H56O6 and a molecular weight of 524.78 g/mol. Its IUPAC name is dimethyl octadec-9-enedioate;methyl dec-9-enoate.

Molecular Properties

Compound Namedimethyl octadec-9-enedioate;methyl dec-9-enoate
PubChem CID159471002
Molecular FormulaC31H56O6
Molecular Weight524.78 g/mol
Exact Mass524.41
IUPAC Namedimethyl octadec-9-enedioate;methyl dec-9-enoate
SMILESC=CCCCCCCCC(=O)OC.COC(=O)CCCCCCCC=CCCCCCCCC(=O)OC
InChIInChI=1S/C20H36O4.C11H20O2/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2;1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4H,5-18H2,1-2H3;3H,1,4-10H2,2H3
InChIKeyLVUNPECOPKPPBV-UHFFFAOYSA-N
XLogP8.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.78
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (5E)-undeca-5,10-dienoate
CID 102118350
dimethyl (E)-triacont-15-enedioate
CID 10767955
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 (E)-octadec-12-enoate
CID 5364503

Frequently Asked Questions

What is the IUPAC name of dimethyl octadec-9-enedioate;methyl dec-9-enoate?
The IUPAC name of dimethyl octadec-9-enedioate;methyl dec-9-enoate (CID 159471002) is dimethyl octadec-9-enedioate;methyl dec-9-enoate.
What is the SMILES notation for dimethyl octadec-9-enedioate;methyl dec-9-enoate?
The canonical SMILES for dimethyl octadec-9-enedioate;methyl dec-9-enoate is C=CCCCCCCCC(=O)OC.COC(=O)CCCCCCCC=CCCCCCCCC(=O)OC.
What is the InChIKey of dimethyl octadec-9-enedioate;methyl dec-9-enoate?
The InChIKey is LVUNPECOPKPPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O4.C11H20O2/c1-23-19(21)17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(22)24-2;1-3-4-5-6-7-8-9-10-11(12)13-2/h3-4H,5-18H2,1-2H3;3H,1,4-10H2,2H3.
What are the key properties of dimethyl octadec-9-enedioate;methyl dec-9-enoate?
dimethyl octadec-9-enedioate;methyl dec-9-enoate has a molecular weight of 524.78 g/mol, XLogP of 8.43, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl octadec-9-enedioate;methyl dec-9-enoate is sourced from PubChem (CID 159471002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).