(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

C26H40O4 — CID 54459688

IUPAC(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCCCCCC1COC(C2CCC(C(=O)Oc3ccc(CCC)cc3C)CC2)OC1
InChIInChI=1S/C26H40O4/c1-4-6-7-9-21-17-28-26(29-18-21)23-13-11-22(12-14-23)25(27)30-24-15-10-20(8-5-2)16-19(24)3/h10,15-16,21-23,26H,4-9,11-14,17-18H2,1-3H3
InChIKeyXASYIFNMRKZDMU-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.23
Rot. Bonds9

About (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate

(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (PubChem CID 54459688) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
PubChem CID54459688
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Name(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
SMILESCCCCCC1COC(C2CCC(C(=O)Oc3ccc(CCC)cc3C)CC2)OC1
InChIInChI=1S/C26H40O4/c1-4-6-7-9-21-17-28-26(29-18-21)23-13-11-22(12-14-23)25(27)30-24-15-10-20(8-5-2)16-19(24)3/h10,15-16,21-23,26H,4-9,11-14,17-18H2,1-3H3
InChIKeyXASYIFNMRKZDMU-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-cyano-4-heptoxyphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 54020585
(4-ethyl-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54243227
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
4-(5-hexyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylic acid
CID 56622965
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
[2-fluoro-4-[2-(4-fluorophenyl)ethyl]phenyl] 4-octylcyclohexane-1-carboxylate
CID 67940012
bis[4-butyl-2-(4-propylphenyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 54490440
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
(4-but-3-enyl-2-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867790
(4-cyano-2-methylphenyl) 2-pentyl-1,3-dioxane-5-carboxylate
CID 54365823
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate (CID 54459688) is (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is CCCCCC1COC(C2CCC(C(=O)Oc3ccc(CCC)cc3C)CC2)OC1.
What is the InChIKey of (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is XASYIFNMRKZDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-4-6-7-9-21-17-28-26(29-18-21)23-13-11-22(12-14-23)25(27)30-24-15-10-20(8-5-2)16-19(24)3/h10,15-16,21-23,26H,4-9,11-14,17-18H2,1-3H3.
What are the key properties of (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate?
(2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 416.60 g/mol, XLogP of 6.23, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4-propylphenyl) 4-(5-pentyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 54459688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).