diheptyl cyclohexane-1,2-dicarboxylate

C22H40O4 — CID 20552020

IUPACdiheptyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyJYNJINSLEOLPPO-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.82
Rot. Bonds14

About diheptyl cyclohexane-1,2-dicarboxylate

diheptyl cyclohexane-1,2-dicarboxylate (PubChem CID 20552020) has the molecular formula C22H40O4 and a molecular weight of 368.56 g/mol. Its IUPAC name is diheptyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl cyclohexane-1,2-dicarboxylate
PubChem CID20552020
Molecular FormulaC22H40O4
Molecular Weight368.56 g/mol
Exact Mass368.29
IUPAC Namediheptyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC
InChIInChI=1S/C22H40O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h19-20H,3-18H2,1-2H3
InChIKeyJYNJINSLEOLPPO-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.82
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

Bis(2-ethylhexyl) azelate
CID 7642
Di-2-ethylhexyl sebacate
CID 31218
Diisononyl hexahydrophthalate
CID 11524680
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-methylpropyl) ester
CID 116722
1,2-Diethyl 1,2-cyclohexanedicarboxylate
CID 24990
1,2-Cyclohexanedicarboxylic acid, 1,2-bis(2-ethylhexyl) ester
CID 6784
Bis(2-ethylhexyl) cyclohexane-1,4-dicarboxylate
CID 3020106
Dipropyl cyclohexane-1,2-dicarboxylate
CID 348849
Dioctadecanyl Didecyltetradecanoate
CID 139032918
Dioctadecanyl Ditetradecyloctadecanoate
CID 139033202
Bis(2-ethylhexyl) dodecanedioate
CID 29401
rac-(1R,2S)-2-(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 243779

Frequently Asked Questions

What is the IUPAC name of diheptyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of diheptyl cyclohexane-1,2-dicarboxylate (CID 20552020) is diheptyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for diheptyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for diheptyl cyclohexane-1,2-dicarboxylate is CCCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC.
What is the InChIKey of diheptyl cyclohexane-1,2-dicarboxylate?
The InChIKey is JYNJINSLEOLPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h19-20H,3-18H2,1-2H3.
What are the key properties of diheptyl cyclohexane-1,2-dicarboxylate?
diheptyl cyclohexane-1,2-dicarboxylate has a molecular weight of 368.56 g/mol, XLogP of 5.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 20552020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).