ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane

C20H26O4 — CID 142452502

IUPACethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane
SMILESC#CCOCC1(COCC#C)COC(c2ccccc2)OC1.CC
InChIInChI=1S/C18H20O4.C2H6/c1-3-10-19-12-18(13-20-11-4-2)14-21-17(22-15-18)16-8-6-5-7-9-16;1-2/h1-2,5-9,17H,10-15H2;1-2H3
InChIKeyXGTSHOWYKMKOOL-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.04
Rot. Bonds7

About ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane

ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane (PubChem CID 142452502) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane.

Molecular Properties

Compound Nameethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane
PubChem CID142452502
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Nameethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane
SMILESC#CCOCC1(COCC#C)COC(c2ccccc2)OC1.CC
InChIInChI=1S/C18H20O4.C2H6/c1-3-10-19-12-18(13-20-11-4-2)14-21-17(22-15-18)16-8-6-5-7-9-16;1-2/h1-2,5-9,17H,10-15H2;1-2H3
InChIKeyXGTSHOWYKMKOOL-UHFFFAOYSA-N
XLogP3.04
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,5-bis(ethoxymethyl)-2-phenyl-1,3-dioxane
CID 12857507
5,5-bis(methoxymethyl)-2-phenyl-1,3-dioxane
CID 12721367
2-phenyl-5-prop-2-ynoxy-1,3-dioxane
CID 134275643
5-(hexadecoxymethyl)-5-[(4-methoxyphenyl)methoxymethyl]-2-phenyl-1,3-dioxane
CID 101060339
9H-fluoren-9-ylmethyl N-[2-[[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxymethyl]-2-phenyl-1,3-dioxan-5-yl]methoxy]ethyl]carbamate
CID 134275765
5-(decoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 166060654
3-ethyl-3-(prop-2-ynoxymethyl)oxetane
CID 102192429
5-(dimethoxymethyl)-5-methyl-2-phenyl-1,3-dioxane
CID 11207486
methyl 5-methyl-2-phenyl-1,3-dioxane-5-carboxylate
CID 142132815
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259
S-[3-acetylsulfanyl-2-[[5-[3-acetylsulfanyl-2-(acetylsulfanylmethyl)propyl]-2-phenyl-1,3-dioxan-5-yl]methyl]propyl] ethanethioate
CID 59283304
2-phenyl-1,3-dioxonane
CID 70602118

Frequently Asked Questions

What is the IUPAC name of ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane?
The IUPAC name of ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane (CID 142452502) is ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane.
What is the SMILES notation for ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane?
The canonical SMILES for ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane is C#CCOCC1(COCC#C)COC(c2ccccc2)OC1.CC.
What is the InChIKey of ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane?
The InChIKey is XGTSHOWYKMKOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4.C2H6/c1-3-10-19-12-18(13-20-11-4-2)14-21-17(22-15-18)16-8-6-5-7-9-16;1-2/h1-2,5-9,17H,10-15H2;1-2H3.
What are the key properties of ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane?
ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane has a molecular weight of 330.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-phenyl-5,5-bis(prop-2-ynoxymethyl)-1,3-dioxane is sourced from PubChem (CID 142452502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).