diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate

C24H42O4 — CID 66938252

IUPACdiheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CC=C(C)C(C)C1C(=O)OCCCCCCC
InChIInChI=1S/C24H42O4/c1-5-7-9-11-13-17-27-23(25)21-16-15-19(3)20(4)22(21)24(26)28-18-14-12-10-8-6-2/h15,20-22H,5-14,16-18H2,1-4H3
InChIKeyQGYVFLAASLUFTO-UHFFFAOYSA-N
MW394.60 g/mol
LogP6.23
Rot. Bonds14

About diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate

diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 66938252) has the molecular formula C24H42O4 and a molecular weight of 394.60 g/mol. Its IUPAC name is diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID66938252
Molecular FormulaC24H42O4
Molecular Weight394.60 g/mol
Exact Mass394.31
IUPAC Namediheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CC=C(C)C(C)C1C(=O)OCCCCCCC
InChIInChI=1S/C24H42O4/c1-5-7-9-11-13-17-27-23(25)21-16-15-19(3)20(4)22(21)24(26)28-18-14-12-10-8-6-2/h15,20-22H,5-14,16-18H2,1-4H3
InChIKeyQGYVFLAASLUFTO-UHFFFAOYSA-N
XLogP6.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.23
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

diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 66938185
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
6-undecoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69473502
6-octoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69471913
6-decoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472503
2,3-bis(heptoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984548
2,3-bis(hexoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66984817
diethyl 3,4-dimethylcyclohept-4-ene-1,2-dicarboxylate
CID 66938765
4,6-bis(heptoxycarbonyl)cyclohexane-1,3-dicarboxylic acid
CID 66984559
dioctyl 3,4-dimethylcyclohexane-1,2-dicarboxylate
CID 66938215

Frequently Asked Questions

What is the IUPAC name of diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate (CID 66938252) is diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate is CCCCCCCOC(=O)C1CC=C(C)C(C)C1C(=O)OCCCCCCC.
What is the InChIKey of diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is QGYVFLAASLUFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O4/c1-5-7-9-11-13-17-27-23(25)21-16-15-19(3)20(4)22(21)24(26)28-18-14-12-10-8-6-2/h15,20-22H,5-14,16-18H2,1-4H3.
What are the key properties of diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate?
diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 394.60 g/mol, XLogP of 6.23, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66938252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).