2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate

C24H30O3 — CID 58159144

IUPAC2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate
SMILESCCC(C)(OC=O)Oc1ccc(C2(c3ccc(C)cc3)CCCCC2)cc1
InChIInChI=1S/C24H30O3/c1-4-23(3,26-18-25)27-22-14-12-21(13-15-22)24(16-6-5-7-17-24)20-10-8-19(2)9-11-20/h8-15,18H,4-7,16-17H2,1-3H3
InChIKeyPXJCIOFEPVKNBJ-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.92
Rot. Bonds7

About 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate

2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate (PubChem CID 58159144) has the molecular formula C24H30O3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate.

Molecular Properties

Compound Name2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate
PubChem CID58159144
Molecular FormulaC24H30O3
Molecular Weight366.50 g/mol
Exact Mass366.22
IUPAC Name2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate
SMILESCCC(C)(OC=O)Oc1ccc(C2(c3ccc(C)cc3)CCCCC2)cc1
InChIInChI=1S/C24H30O3/c1-4-23(3,26-18-25)27-22-14-12-21(13-15-22)24(16-6-5-7-17-24)20-10-8-19(2)9-11-20/h8-15,18H,4-7,16-17H2,1-3H3
InChIKeyPXJCIOFEPVKNBJ-UHFFFAOYSA-N
XLogP5.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate?
The IUPAC name of 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate (CID 58159144) is 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate.
What is the SMILES notation for 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate?
The canonical SMILES for 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate is CCC(C)(OC=O)Oc1ccc(C2(c3ccc(C)cc3)CCCCC2)cc1.
What is the InChIKey of 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate?
The InChIKey is PXJCIOFEPVKNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3/c1-4-23(3,26-18-25)27-22-14-12-21(13-15-22)24(16-6-5-7-17-24)20-10-8-19(2)9-11-20/h8-15,18H,4-7,16-17H2,1-3H3.
What are the key properties of 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate?
2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate has a molecular weight of 366.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylphenyl)cyclohexyl]phenoxy]butan-2-yl formate is sourced from PubChem (CID 58159144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).