2,3-dimethoxypropoxymethylbenzene;ethane;pyrene

C34H46O3 — CID 161050908

IUPAC2,3-dimethoxypropoxymethylbenzene;ethane;pyrene
SMILESCC.CC.CC.COCC(COCc1ccccc1)OC.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C12H18O3.3C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-13-9-12(14-2)10-15-8-11-6-4-3-5-7-11;3*1-2/h1-10H;3-7,12H,8-10H2,1-2H3;3*1-2H3
InChIKeyUCCWYKAADCTBAU-UHFFFAOYSA-N
MW502.74 g/mol
LogP9.53
Rot. Bonds7

About 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene

2,3-dimethoxypropoxymethylbenzene;ethane;pyrene (PubChem CID 161050908) has the molecular formula C34H46O3 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene.

Molecular Properties

Compound Name2,3-dimethoxypropoxymethylbenzene;ethane;pyrene
PubChem CID161050908
Molecular FormulaC34H46O3
Molecular Weight502.74 g/mol
Exact Mass502.34
IUPAC Name2,3-dimethoxypropoxymethylbenzene;ethane;pyrene
SMILESCC.CC.CC.COCC(COCc1ccccc1)OC.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C12H18O3.3C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-13-9-12(14-2)10-15-8-11-6-4-3-5-7-11;3*1-2/h1-10H;3-7,12H,8-10H2,1-2H3;3*1-2H3
InChIKeyUCCWYKAADCTBAU-UHFFFAOYSA-N
XLogP9.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(E,5S)-5-methoxy-6-phenylmethoxyhex-2-en-1-ol
CID 135076282
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005
2,3-bis[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxymethylbenzene
CID 139525451
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
CID 102136776
1-methoxy-N,N-dimethyl-3-phenylmethoxypropan-2-amine
CID 123394130
[(2R)-2-ethoxy-3-(methoxymethoxy)propoxy]methylbenzene
CID 140879389
ethane;phenylmethoxymethylbenzene
CID 90943549
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
(2S)-2-phenoxy-3-phenylmethoxypropan-1-ol
CID 22831407
2-[(2S)-1-phenylmethoxypropan-2-yl]oxyethanol
CID 165127908
2-[2-[2-[2-[2-[2-(2,2-dimethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethylbenzene
CID 171766048

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene?
The IUPAC name of 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene (CID 161050908) is 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene.
What is the SMILES notation for 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene?
The canonical SMILES for 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene is CC.CC.CC.COCC(COCc1ccccc1)OC.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene?
The InChIKey is UCCWYKAADCTBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C12H18O3.3C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-13-9-12(14-2)10-15-8-11-6-4-3-5-7-11;3*1-2/h1-10H;3-7,12H,8-10H2,1-2H3;3*1-2H3.
What are the key properties of 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene?
2,3-dimethoxypropoxymethylbenzene;ethane;pyrene has a molecular weight of 502.74 g/mol, XLogP of 9.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxypropoxymethylbenzene;ethane;pyrene is sourced from PubChem (CID 161050908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).