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

C23H40O4 — CID 66930439

IUPACdiheptyl cyclohept-4-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CC=CCCC1C(=O)OCCCCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-9-14-18-26-22(24)20-16-12-11-13-17-21(20)23(25)27-19-15-10-8-6-4-2/h11-12,20-21H,3-10,13-19H2,1-2H3
InChIKeyQLYJVOQOSYQEKL-UHFFFAOYSA-N
MW380.57 g/mol
LogP5.99
Rot. Bonds14

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

diheptyl cyclohept-4-ene-1,2-dicarboxylate (PubChem CID 66930439) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is diheptyl cyclohept-4-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl cyclohept-4-ene-1,2-dicarboxylate
PubChem CID66930439
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Namediheptyl cyclohept-4-ene-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CC=CCCC1C(=O)OCCCCCCC
InChIInChI=1S/C23H40O4/c1-3-5-7-9-14-18-26-22(24)20-16-12-11-13-17-21(20)23(25)27-19-15-10-8-6-4-2/h11-12,20-21H,3-10,13-19H2,1-2H3
InChIKeyQLYJVOQOSYQEKL-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

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
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
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-O-(cyclohex-3-en-1-ylmethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 91700492
2-O-(cyclohex-3-en-1-ylmethyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 91700489
2-O-(3-methylbutyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712151
2-O-(4-methylpentyl) 1-O-octadecyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712212
didodecyl cyclohex-3-ene-1,2-dicarboxylate
CID 101298203

Frequently Asked Questions

What is the IUPAC name of diheptyl cyclohept-4-ene-1,2-dicarboxylate?
The IUPAC name of diheptyl cyclohept-4-ene-1,2-dicarboxylate (CID 66930439) is diheptyl cyclohept-4-ene-1,2-dicarboxylate.
What is the SMILES notation for diheptyl cyclohept-4-ene-1,2-dicarboxylate?
The canonical SMILES for diheptyl cyclohept-4-ene-1,2-dicarboxylate is CCCCCCCOC(=O)C1CC=CCCC1C(=O)OCCCCCCC.
What is the InChIKey of diheptyl cyclohept-4-ene-1,2-dicarboxylate?
The InChIKey is QLYJVOQOSYQEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-3-5-7-9-14-18-26-22(24)20-16-12-11-13-17-21(20)23(25)27-19-15-10-8-6-4-2/h11-12,20-21H,3-10,13-19H2,1-2H3.
What are the key properties of diheptyl cyclohept-4-ene-1,2-dicarboxylate?
diheptyl cyclohept-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 cyclohept-4-ene-1,2-dicarboxylate is sourced from PubChem (CID 66930439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).