diheptyl 1-methylcyclohexane-1,2-dicarboxylate

C23H42O4 — CID 20552010

IUPACdiheptyl 1-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCCC1(C)C(=O)OCCCCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-10-14-18-26-21(24)20-16-12-13-17-23(20,3)22(25)27-19-15-11-9-7-5-2/h20H,4-19H2,1-3H3
InChIKeyKBWXQTCNSCIFNV-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.21
Rot. Bonds14

About diheptyl 1-methylcyclohexane-1,2-dicarboxylate

diheptyl 1-methylcyclohexane-1,2-dicarboxylate (PubChem CID 20552010) has the molecular formula C23H42O4 and a molecular weight of 382.59 g/mol. Its IUPAC name is diheptyl 1-methylcyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namediheptyl 1-methylcyclohexane-1,2-dicarboxylate
PubChem CID20552010
Molecular FormulaC23H42O4
Molecular Weight382.59 g/mol
Exact Mass382.31
IUPAC Namediheptyl 1-methylcyclohexane-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCCC1(C)C(=O)OCCCCCCC
InChIInChI=1S/C23H42O4/c1-4-6-8-10-14-18-26-21(24)20-16-12-13-17-23(20,3)22(25)27-19-15-11-9-7-5-2/h20H,4-19H2,1-3H3
InChIKeyKBWXQTCNSCIFNV-UHFFFAOYSA-N
XLogP6.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of diheptyl 1-methylcyclohexane-1,2-dicarboxylate?
The IUPAC name of diheptyl 1-methylcyclohexane-1,2-dicarboxylate (CID 20552010) is diheptyl 1-methylcyclohexane-1,2-dicarboxylate.
What is the SMILES notation for diheptyl 1-methylcyclohexane-1,2-dicarboxylate?
The canonical SMILES for diheptyl 1-methylcyclohexane-1,2-dicarboxylate is CCCCCCCOC(=O)C1CCCCC1(C)C(=O)OCCCCCCC.
What is the InChIKey of diheptyl 1-methylcyclohexane-1,2-dicarboxylate?
The InChIKey is KBWXQTCNSCIFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O4/c1-4-6-8-10-14-18-26-21(24)20-16-12-13-17-23(20,3)22(25)27-19-15-11-9-7-5-2/h20H,4-19H2,1-3H3.
What are the key properties of diheptyl 1-methylcyclohexane-1,2-dicarboxylate?
diheptyl 1-methylcyclohexane-1,2-dicarboxylate has a molecular weight of 382.59 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl 1-methylcyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 20552010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).