bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate

C45H80O4 — CID 139821204

IUPACbis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)C1CC=CC(C)C1C(=O)OC=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48-44(46)42-38-36-37-41(3)43(42)45(47)49-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-37,39-43H,4-33,38H2,1-3H3
InChIKeyLDTIMAKYIKIODE-UHFFFAOYSA-N
MW685.13 g/mol
LogP14.67
Rot. Bonds34

About bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate

bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 139821204) has the molecular formula C45H80O4 and a molecular weight of 685.13 g/mol. Its IUPAC name is bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID139821204
Molecular FormulaC45H80O4
Molecular Weight685.13 g/mol
Exact Mass684.61
IUPAC Namebis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCC=COC(=O)C1CC=CC(C)C1C(=O)OC=CCCCCCCCCCCCCCCCC
InChIInChI=1S/C45H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48-44(46)42-38-36-37-41(3)43(42)45(47)49-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-37,39-43H,4-33,38H2,1-3H3
InChIKeyLDTIMAKYIKIODE-UHFFFAOYSA-N
XLogP14.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.13
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

bis[(E)-oct-1-enyl] cyclohex-3-ene-1,2-dicarboxylate
CID 101305832
dipropyl 3-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938232
docos-1-enyl tetradecanoate
CID 141143815
icos-1-enyl docos-2-enoate
CID 54494040
octadec-1-enyl icos-2-enoate
CID 53437848
octadec-1-enyl tetradecanoate
CID 71417711
[(E)-hexadec-1-enyl] acetate
CID 5376351
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
tetradec-1-enyl prop-2-enoate
CID 140580779
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059
dec-1-enyl propanoate
CID 54106013

Frequently Asked Questions

What is the IUPAC name of bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate (CID 139821204) is bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate is CCCCCCCCCCCCCCCCC=COC(=O)C1CC=CC(C)C1C(=O)OC=CCCCCCCCCCCCCCCCC.
What is the InChIKey of bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is LDTIMAKYIKIODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-39-48-44(46)42-38-36-37-41(3)43(42)45(47)49-40-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-37,39-43H,4-33,38H2,1-3H3.
What are the key properties of bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate?
bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 685.13 g/mol, XLogP of 14.67, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octadec-1-enyl) 3-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 139821204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).