dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate

C22H36O4 — CID 66809450

IUPACdihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1=C(C(=O)OCCCCCC)CCC(C)C=C1
InChIInChI=1S/C22H36O4/c1-4-6-8-10-16-25-21(23)19-14-12-18(3)13-15-20(19)22(24)26-17-11-9-7-5-2/h12,14,18H,4-11,13,15-17H2,1-3H3
InChIKeyHPMRVRPXUYARML-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.52
Rot. Bonds12

About dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate

dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate (PubChem CID 66809450) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namedihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate
PubChem CID66809450
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namedihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate
SMILESCCCCCCOC(=O)C1=C(C(=O)OCCCCCC)CCC(C)C=C1
InChIInChI=1S/C22H36O4/c1-4-6-8-10-16-25-21(23)19-14-12-18(3)13-15-20(19)22(24)26-17-11-9-7-5-2/h12,14,18H,4-11,13,15-17H2,1-3H3
InChIKeyHPMRVRPXUYARML-UHFFFAOYSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 4,5-dimethylcyclohexa-1,4-diene-1,2-dicarboxylate
CID 142708630
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
cyclohexane-1,2-dicarboxylic acid;dioctyl benzene-1,2-dicarboxylate
CID 159265415
hexyl 2-(cyclopentylamino)-2-oxoacetate
CID 6421015
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599

Frequently Asked Questions

What is the IUPAC name of dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
The IUPAC name of dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate (CID 66809450) is dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate is CCCCCCOC(=O)C1=C(C(=O)OCCCCCC)CCC(C)C=C1.
What is the InChIKey of dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
The InChIKey is HPMRVRPXUYARML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-4-6-8-10-16-25-21(23)19-14-12-18(3)13-15-20(19)22(24)26-17-11-9-7-5-2/h12,14,18H,4-11,13,15-17H2,1-3H3.
What are the key properties of dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate?
dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate has a molecular weight of 364.53 g/mol, XLogP of 5.52, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl 5-methylcyclohepta-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 66809450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).