2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane

C18H28O2 — CID 83932750

IUPAC2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane
SMILESCCCCCCOc1ccc(CC(C)C2OC2C)cc1
InChIInChI=1S/C18H28O2/c1-4-5-6-7-12-19-17-10-8-16(9-11-17)13-14(2)18-15(3)20-18/h8-11,14-15,18H,4-7,12-13H2,1-3H3
InChIKeyCZTCKRABLBCGNU-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.61
Rot. Bonds9

About 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane

2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane (PubChem CID 83932750) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane.

Molecular Properties

Compound Name2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane
PubChem CID83932750
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane
SMILESCCCCCCOc1ccc(CC(C)C2OC2C)cc1
InChIInChI=1S/C18H28O2/c1-4-5-6-7-12-19-17-10-8-16(9-11-17)13-14(2)18-15(3)20-18/h8-11,14-15,18H,4-7,12-13H2,1-3H3
InChIKeyCZTCKRABLBCGNU-UHFFFAOYSA-N
XLogP4.61
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-[1-(4-hexoxyphenyl)propan-2-yl]oxirane
CID 83932751
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
2-[1-(4-hexoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83932772
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
N-ethyl-1-(4-heptoxyphenyl)propan-2-amine
CID 115494863
1,4-dipentoxybenzene
CID 18314717
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
2-amino-3-(4-hexoxyphenyl)propan-1-ol;hydrochloride
CID 170892011
2-[1-(4-ethoxyphenyl)propan-2-yl]-3-ethyloxirane
CID 83932252
1-(2-methylpent-3-ynyl)-4-pentoxybenzene
CID 83932597

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane?
The IUPAC name of 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane (CID 83932750) is 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane.
What is the SMILES notation for 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane?
The canonical SMILES for 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane is CCCCCCOc1ccc(CC(C)C2OC2C)cc1.
What is the InChIKey of 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane?
The InChIKey is CZTCKRABLBCGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-5-6-7-12-19-17-10-8-16(9-11-17)13-14(2)18-15(3)20-18/h8-11,14-15,18H,4-7,12-13H2,1-3H3.
What are the key properties of 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane?
2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane has a molecular weight of 276.42 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-hexoxyphenyl)propan-2-yl]-3-methyloxirane is sourced from PubChem (CID 83932750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).