1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate

C26H40O5 — CID 91721955

IUPAC1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H40O5/c1-4-5-6-7-8-9-12-19-29-25(27)23-13-10-11-14-24(23)26(28)31-22-17-15-21(16-18-22)30-20(2)3/h15-18,20,23-24H,4-14,19H2,1-3H3
InChIKeyMTDUZCPRZMIQST-UHFFFAOYSA-N
MW432.60 g/mol
LogP6.48
Rot. Bonds13

About 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate

1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91721955) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate
PubChem CID91721955
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(OC(C)C)cc1
InChIInChI=1S/C26H40O5/c1-4-5-6-7-8-9-12-19-29-25(27)23-13-10-11-14-24(23)26(28)31-22-17-15-21(16-18-22)30-20(2)3/h15-18,20,23-24H,4-14,19H2,1-3H3
InChIKeyMTDUZCPRZMIQST-UHFFFAOYSA-N
XLogP6.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91722003
2-O-(4-bromophenyl) 1-O-butyl cyclohexane-1,2-dicarboxylate
CID 91721746
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate (CID 91721955) is 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate is CCCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(OC(C)C)cc1.
What is the InChIKey of 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is MTDUZCPRZMIQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O5/c1-4-5-6-7-8-9-12-19-29-25(27)23-13-10-11-14-24(23)26(28)31-22-17-15-21(16-18-22)30-20(2)3/h15-18,20,23-24H,4-14,19H2,1-3H3.
What are the key properties of 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate?
1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 432.60 g/mol, XLogP of 6.48, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91721955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).