1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate

C22H32O5 — CID 91722003

IUPAC1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C22H32O5/c1-3-4-5-6-9-16-26-21(23)19-10-7-8-11-20(19)22(24)27-18-14-12-17(25-2)13-15-18/h12-15,19-20H,3-11,16H2,1-2H3
InChIKeyBIROOVPAKYONCK-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.92
Rot. Bonds10

About 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate

1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate (PubChem CID 91722003) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
PubChem CID91722003
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C22H32O5/c1-3-4-5-6-9-16-26-21(23)19-10-7-8-11-20(19)22(24)27-18-14-12-17(25-2)13-15-18/h12-15,19-20H,3-11,16H2,1-2H3
InChIKeyBIROOVPAKYONCK-UHFFFAOYSA-N
XLogP4.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.92
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-nonyl 2-O-(4-propan-2-yloxyphenyl) cyclohexane-1,2-dicarboxylate
CID 91721955
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
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
1-O-nonyl 2-O-(2-phenylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722359
2-O-(2-chloroethyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 91722283
2-O-(2-chloroethyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 91721777
cis-tetradecyl (1S,2R)-2-carbonochloridoylcyclohexane-1-carboxylate
CID 139880167

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate (CID 91722003) is 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate is CCCCCCCOC(=O)C1CCCCC1C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is BIROOVPAKYONCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-3-4-5-6-9-16-26-21(23)19-10-7-8-11-20(19)22(24)27-18-14-12-17(25-2)13-15-18/h12-15,19-20H,3-11,16H2,1-2H3.
What are the key properties of 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate?
1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 376.49 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 2-O-(4-methoxyphenyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).