4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane

C38H72O4 — CID 159943059

IUPAC4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCCCC1CCOC(C2CCC(CCC)CC2)O1.CCCCCCCC1CCOC(C2CCC(CCC)CC2)O1
InChIInChI=1S/C20H38O2.C18H34O2/c1-3-5-6-7-8-10-19-15-16-21-20(22-19)18-13-11-17(9-4-2)12-14-18;1-3-5-6-8-17-13-14-19-18(20-17)16-11-9-15(7-4-2)10-12-16/h17-20H,3-16H2,1-2H3;15-18H,3-14H2,1-2H3
InChIKeyOBDDDHKTOGXRRM-UHFFFAOYSA-N
MW592.99 g/mol
LogP11.39
Rot. Bonds16

About 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane

4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane (PubChem CID 159943059) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane.

Molecular Properties

Compound Name4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane
PubChem CID159943059
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane
SMILESCCCCCC1CCOC(C2CCC(CCC)CC2)O1.CCCCCCCC1CCOC(C2CCC(CCC)CC2)O1
InChIInChI=1S/C20H38O2.C18H34O2/c1-3-5-6-7-8-10-19-15-16-21-20(22-19)18-13-11-17(9-4-2)12-14-18;1-3-5-6-8-17-13-14-19-18(20-17)16-11-9-15(7-4-2)10-12-16/h17-20H,3-16H2,1-2H3;15-18H,3-14H2,1-2H3
InChIKeyOBDDDHKTOGXRRM-UHFFFAOYSA-N
XLogP11.39
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane with MolForge

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Related Compounds

1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
(4S)-2-tert-butyl-4-hexyl-1,3-dioxane
CID 16686367
2-octadecyloxetane
CID 168986267
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
(2S,5R)-2,5-di(pentadecyl)oxolane
CID 71352690
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670

Frequently Asked Questions

What is the IUPAC name of 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane?
The IUPAC name of 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane (CID 159943059) is 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane.
What is the SMILES notation for 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane?
The canonical SMILES for 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane is CCCCCC1CCOC(C2CCC(CCC)CC2)O1.CCCCCCCC1CCOC(C2CCC(CCC)CC2)O1.
What is the InChIKey of 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane?
The InChIKey is OBDDDHKTOGXRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2.C18H34O2/c1-3-5-6-7-8-10-19-15-16-21-20(22-19)18-13-11-17(9-4-2)12-14-18;1-3-5-6-8-17-13-14-19-18(20-17)16-11-9-15(7-4-2)10-12-16/h17-20H,3-16H2,1-2H3;15-18H,3-14H2,1-2H3.
What are the key properties of 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane?
4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane has a molecular weight of 592.99 g/mol, XLogP of 11.39, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptyl-2-(4-propylcyclohexyl)-1,3-dioxane;4-pentyl-2-(4-propylcyclohexyl)-1,3-dioxane is sourced from PubChem (CID 159943059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).