dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate

C19H32O4 — CID 20552009

IUPACdipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)C1CCC=CC1(C)C(=O)OC(C)CCC
InChIInChI=1S/C19H32O4/c1-6-10-14(3)22-17(20)16-12-8-9-13-19(16,5)18(21)23-15(4)11-7-2/h9,13-16H,6-8,10-12H2,1-5H3
InChIKeyHCCZQCMFTLBZTO-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.42
Rot. Bonds8

About dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate

dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate (PubChem CID 20552009) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namedipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
PubChem CID20552009
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namedipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate
SMILESCCCC(C)OC(=O)C1CCC=CC1(C)C(=O)OC(C)CCC
InChIInChI=1S/C19H32O4/c1-6-10-14(3)22-17(20)16-12-8-9-13-19(16,5)18(21)23-15(4)11-7-2/h9,13-16H,6-8,10-12H2,1-5H3
InChIKeyHCCZQCMFTLBZTO-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The IUPAC name of dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate (CID 20552009) is dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate.
What is the SMILES notation for dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The canonical SMILES for dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate is CCCC(C)OC(=O)C1CCC=CC1(C)C(=O)OC(C)CCC.
What is the InChIKey of dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
The InChIKey is HCCZQCMFTLBZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-6-10-14(3)22-17(20)16-12-8-9-13-19(16,5)18(21)23-15(4)11-7-2/h9,13-16H,6-8,10-12H2,1-5H3.
What are the key properties of dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate?
dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate has a molecular weight of 324.46 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipentan-2-yl 2-methylcyclohex-3-ene-1,2-dicarboxylate is sourced from PubChem (CID 20552009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).