1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate

C18H32O4 — CID 90953819

IUPAC1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)OCCCCCCC(C)C)CC1
InChIInChI=1S/C18H32O4/c1-14(2)8-6-4-5-7-13-22-18(20)16-11-9-15(10-12-16)17(19)21-3/h14-16H,4-13H2,1-3H3
InChIKeyYUYBONHLSLKMRZ-UHFFFAOYSA-N
MW312.45 g/mol
LogP4.12
Rot. Bonds9

About 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate

1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate (PubChem CID 90953819) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
PubChem CID90953819
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate
SMILESCOC(=O)C1CCC(C(=O)OCCCCCCC(C)C)CC1
InChIInChI=1S/C18H32O4/c1-14(2)8-6-4-5-7-13-22-18(20)16-11-9-15(10-12-16)17(19)21-3/h14-16H,4-13H2,1-3H3
InChIKeyYUYBONHLSLKMRZ-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.12
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-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 90773254
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
4-methylpentyl cyclopropanecarboxylate
CID 550148
1-O-ethyl 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 66984352
ethane-1,2-diol;4-(10-methylundecoxycarbonyl)cyclohexane-1-carboxylic acid
CID 174499300
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
5-(3-methylbutylamino)pentyl cyclopropanecarboxylate
CID 82531930
1-O-(4-methylpentyl) 4-O-(2-methylpropyl) cyclohexane-1,4-dicarboxylate
CID 66983850

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate (CID 90953819) is 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate is COC(=O)C1CCC(C(=O)OCCCCCCC(C)C)CC1.
What is the InChIKey of 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is YUYBONHLSLKMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4/c1-14(2)8-6-4-5-7-13-22-18(20)16-11-9-15(10-12-16)17(19)21-3/h14-16H,4-13H2,1-3H3.
What are the key properties of 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate?
1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 312.45 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-(7-methyloctyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 90953819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).