ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane

C44H58O6 — CID 158467140

IUPACethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane
SMILESCC.CCC.CCC.Cc1ccccc1OCC1CO1.c1ccc2c(OCC3CO3)cccc2c1.c1ccc2c(OCC3CO3)cccc2c1
InChIInChI=1S/2C13H12O2.C10H12O2.2C3H8.C2H6/c2*1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11;1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-3-2;1-2/h2*1-7,11H,8-9H2;2-5,9H,6-7H2,1H3;2*3H2,1-2H3;1-2H3
InChIKeyHFWXQXWFCINKPA-UHFFFAOYSA-N
MW682.94 g/mol
LogP10.87
Rot. Bonds9

About ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane

ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane (PubChem CID 158467140) has the molecular formula C44H58O6 and a molecular weight of 682.94 g/mol. Its IUPAC name is ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane.

Molecular Properties

Compound Nameethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane
PubChem CID158467140
Molecular FormulaC44H58O6
Molecular Weight682.94 g/mol
Exact Mass682.42
IUPAC Nameethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane
SMILESCC.CCC.CCC.Cc1ccccc1OCC1CO1.c1ccc2c(OCC3CO3)cccc2c1.c1ccc2c(OCC3CO3)cccc2c1
InChIInChI=1S/2C13H12O2.C10H12O2.2C3H8.C2H6/c2*1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11;1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-3-2;1-2/h2*1-7,11H,8-9H2;2-5,9H,6-7H2,1H3;2*3H2,1-2H3;1-2H3
InChIKeyHFWXQXWFCINKPA-UHFFFAOYSA-N
XLogP10.87
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.94
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[(2-methylphenoxy)methyl]oxirane);propane
CID 91036467
1,4-diethylbenzene;methane;bis(2-(naphthalen-1-yloxymethyl)oxirane)
CID 158268997
2-[(5-methylnaphthalen-1-yl)oxymethyl]oxirane
CID 129074160
2-[(2-methylphenoxy)methyl]oxirane;oxiran-2-ylmethanol
CID 174918196
(2R)-2-[[5-[[(2R)-oxiran-2-yl]methoxy]naphthalen-2-yl]oxymethyl]oxirane
CID 681871
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
5-(oxiran-2-ylmethoxy)naphthalen-1-ol
CID 13305201
2-[[1-[2-(oxiran-2-ylmethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]oxirane
CID 86159181
(2S)-2-[[3-[[(2R)-oxiran-2-yl]methoxy]naphthalen-1-yl]oxymethyl]oxirane
CID 89326132
ethane;methane;tris(2-[(2-methylphenoxy)methyl]oxirane);bis(tricyclo[5.2.1.02,6]decane)
CID 162242646
2-[2-(2-methylphenoxy)ethoxymethyl]oxirane
CID 13013247
2-[[2-(ethoxymethoxy)-6-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 170966170

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane?
The IUPAC name of ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane (CID 158467140) is ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane.
What is the SMILES notation for ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane?
The canonical SMILES for ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane is CC.CCC.CCC.Cc1ccccc1OCC1CO1.c1ccc2c(OCC3CO3)cccc2c1.c1ccc2c(OCC3CO3)cccc2c1.
What is the InChIKey of ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane?
The InChIKey is HFWXQXWFCINKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12O2.C10H12O2.2C3H8.C2H6/c2*1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11;1-8-4-2-3-5-10(8)12-7-9-6-11-9;2*1-3-2;1-2/h2*1-7,11H,8-9H2;2-5,9H,6-7H2,1H3;2*3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane?
ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane has a molecular weight of 682.94 g/mol, XLogP of 10.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2-methylphenoxy)methyl]oxirane;bis(2-(naphthalen-1-yloxymethyl)oxirane);propane is sourced from PubChem (CID 158467140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).