1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one

C30H48O3 — CID 140653868

IUPAC1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OC(C)(C)C)cc1
InChIInChI=1S/C30H48O3/c1-22(2)28(31)20-23-16-18-26(19-17-23)32-29(33-30(3,4)5)21-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h16-19,22,24-25,27,29H,6-15,20-21H2,1-5H3
InChIKeyFUOJNEPSLSGFDP-UHFFFAOYSA-N
MW456.71 g/mol
LogP8.14
Rot. Bonds10

About 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one

1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one (PubChem CID 140653868) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one
PubChem CID140653868
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OC(C)(C)C)cc1
InChIInChI=1S/C30H48O3/c1-22(2)28(31)20-23-16-18-26(19-17-23)32-29(33-30(3,4)5)21-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h16-19,22,24-25,27,29H,6-15,20-21H2,1-5H3
InChIKeyFUOJNEPSLSGFDP-UHFFFAOYSA-N
XLogP8.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one with MolForge

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Related Compounds

1-(3,3-dicyclohexyl-1-propan-2-yloxypropoxy)-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 123388037
[4-(1-cyclohexylethoxy)phenyl]methanol
CID 68815340
1-cyclohexyl-1-ethoxy-3-(4-methylphenyl)propan-2-one
CID 116751239
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
1-butan-2-yl-4-[3,3-dicyclohexyl-1-(cyclohexylmethoxy)propoxy]benzene
CID 118048632
cyclohexane;ethane;[4-[(4-propan-2-yloxyphenyl)methyl]phenyl] 2-methylpropanoate
CID 159283799
[4-(1-cyclohexylethoxy)phenyl]methanamine
CID 66706852
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694
N-cyclopentyl-4-[2-(4-propan-2-yloxyphenyl)acetyl]piperazine-1-carboxamide
CID 110813016
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 42900696
N-cyclopentyl-2-[4-(2-hydroxypropyl)phenoxy]propanamide
CID 115495986

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one (CID 140653868) is 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc(OC(CC(C2CCCCC2)C2CCCCC2)OC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one?
The InChIKey is FUOJNEPSLSGFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O3/c1-22(2)28(31)20-23-16-18-26(19-17-23)32-29(33-30(3,4)5)21-27(24-12-8-6-9-13-24)25-14-10-7-11-15-25/h16-19,22,24-25,27,29H,6-15,20-21H2,1-5H3.
What are the key properties of 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one?
1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one has a molecular weight of 456.71 g/mol, XLogP of 8.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3-dicyclohexyl-1-[(2-methylpropan-2-yl)oxy]propoxy]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 140653868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).