butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene

C28H52O — CID 162233950

IUPACbutane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
SMILESC.C.CC.CC.CC(c1ccccc1)c1ccc(OC(C)(C)C)cc1.CCCC
InChIInChI=1S/C18H22O.C4H10.2C2H6.2CH4/c1-14(15-8-6-5-7-9-15)16-10-12-17(13-11-16)19-18(2,3)4;1-3-4-2;2*1-2;;/h5-14H,1-4H3;3-4H2,1-2H3;2*1-2H3;2*1H4
InChIKeyZVUVEMCZBFOLPT-UHFFFAOYSA-N
MW404.72 g/mol
LogP10.15
Rot. Bonds4

About butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene

butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene (PubChem CID 162233950) has the molecular formula C28H52O and a molecular weight of 404.72 g/mol. Its IUPAC name is butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene.

Molecular Properties

Compound Namebutane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
PubChem CID162233950
Molecular FormulaC28H52O
Molecular Weight404.72 g/mol
Exact Mass404.40
IUPAC Namebutane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene
SMILESC.C.CC.CC.CC(c1ccccc1)c1ccc(OC(C)(C)C)cc1.CCCC
InChIInChI=1S/C18H22O.C4H10.2C2H6.2CH4/c1-14(15-8-6-5-7-9-15)16-10-12-17(13-11-16)19-18(2,3)4;1-3-4-2;2*1-2;;/h5-14H,1-4H3;3-4H2,1-2H3;2*1-2H3;2*1H4
InChIKeyZVUVEMCZBFOLPT-UHFFFAOYSA-N
XLogP10.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.72
LogP ≤ 510.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 159885563
ethane;methane;(2-methylpropan-2-yl)oxybenzene
CID 161423888
1-[(2-methylpropan-2-yl)oxy]-4-(4-phenylhexan-2-yl)benzene
CID 134214907
(2-methylpropan-2-yl)oxybenzene;propane
CID 169265117
ethane;methane;1-phenylethylbenzene
CID 143105414
ethane;1-phenylethylbenzene
CID 164998811
ethane;1-ethyl-4-[(2-methylpropan-2-yl)oxy]benzene
CID 157281363
1-phenylethylbenzene
CID 11918
1-phenylethylbenzene
CID 142851428
ethane;methane;2-methylpropane;pentane;1,3,5-tris(1-phenylethyl)benzene
CID 145108113
ethanamine;1-phenylethylbenzene
CID 19985218
(1S,2R)-1-amino-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-2-ol
CID 171271183

Frequently Asked Questions

What is the IUPAC name of butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene?
The IUPAC name of butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene (CID 162233950) is butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene.
What is the SMILES notation for butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene?
The canonical SMILES for butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene is C.C.CC.CC.CC(c1ccccc1)c1ccc(OC(C)(C)C)cc1.CCCC.
What is the InChIKey of butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene?
The InChIKey is ZVUVEMCZBFOLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O.C4H10.2C2H6.2CH4/c1-14(15-8-6-5-7-9-15)16-10-12-17(13-11-16)19-18(2,3)4;1-3-4-2;2*1-2;;/h5-14H,1-4H3;3-4H2,1-2H3;2*1-2H3;2*1H4.
What are the key properties of butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene?
butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene has a molecular weight of 404.72 g/mol, XLogP of 10.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;methane;1-[(2-methylpropan-2-yl)oxy]-4-(1-phenylethyl)benzene is sourced from PubChem (CID 162233950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).