bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

C26H48O4 — CID 11524680

IUPACbis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
InChIKeyHORIEOQXBKUKGQ-UHFFFAOYSA-N
MW424.67 g/mol
LogP7.09
Rot. Bonds16

About bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate

bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate (PubChem CID 11524680) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
PubChem CID11524680
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Namebis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
SMILESCC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C
InChIInChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3
InChIKeyHORIEOQXBKUKGQ-UHFFFAOYSA-N
XLogP7.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.09
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

1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
CID 154246477
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
6-methylheptyl 2-[2-(6-methylheptoxy)-2-oxoethyl]cyclohexane-1-carboxylate
CID 140520789
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232
2-O-(cyclohexylmethyl) 1-O-(4-methylpentyl) cyclohexane-1,2-dicarboxylate
CID 91721825

Frequently Asked Questions

What is the IUPAC name of bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate (CID 11524680) is bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate is CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C.
What is the InChIKey of bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is HORIEOQXBKUKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3.
What are the key properties of bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate?
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 424.67 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 11524680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).