diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate

C23H40O4 — CID 66938185

IUPACdiheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CC=C(C)CC1C(=O)OCCCCCCC
InChIInChI=1S/C23H40O4/c1-4-6-8-10-12-16-26-22(24)20-15-14-19(3)18-21(20)23(25)27-17-13-11-9-7-5-2/h14,20-21H,4-13,15-18H2,1-3H3
InChIKeyBRVNKVDKJOATQA-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.99
Rot. Bonds14

About diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate

diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate (PubChem CID 66938185) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
PubChem CID66938185
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namediheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CC=C(C)CC1C(=O)OCCCCCCC
InChIInChI=1S/C23H40O4/c1-4-6-8-10-12-16-26-22(24)20-15-14-19(3)18-21(20)23(25)27-17-13-11-9-7-5-2/h14,20-21H,4-13,15-18H2,1-3H3
InChIKeyBRVNKVDKJOATQA-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 55.99
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

diethyl (1S,2S)-4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 22215188
diethyl 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 564350
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
bis(2-methylhexyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 139780196
1-O-ethyl 2-O-hexadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69475853
diheptyl 3,4-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 66938252
6-henicosoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 69472499
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
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
1-O-(7-methyloctyl) 2-O-(1-phenylethyl) 4-methylcyclohex-4-ene-1,2-dicarboxylate
CID 140544792

Frequently Asked Questions

What is the IUPAC name of diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The IUPAC name of diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate (CID 66938185) is diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The canonical SMILES for diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate is CCCCCCCOC(=O)C1CC=C(C)CC1C(=O)OCCCCCCC.
What is the InChIKey of diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
The InChIKey is BRVNKVDKJOATQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-4-6-8-10-12-16-26-22(24)20-15-14-19(3)18-21(20)23(25)27-17-13-11-9-7-5-2/h14,20-21H,4-13,15-18H2,1-3H3.
What are the key properties of diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate?
diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate has a molecular weight of 380.57 g/mol, XLogP of 5.99, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 4-methylcyclohex-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66938185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).