ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene

C17H30O — CID 158923607

IUPACethane;2,4,4-trimethylpentan-2-yloxymethylbenzene
SMILESCC.CC(C)(C)CC(C)(C)OCc1ccccc1
InChIInChI=1S/C15H24O.C2H6/c1-14(2,3)12-15(4,5)16-11-13-9-7-6-8-10-13;1-2/h6-10H,11-12H2,1-5H3;1-2H3
InChIKeyJIDPGCDPTLQZNS-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.44
Rot. Bonds4

About ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene

ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene (PubChem CID 158923607) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene.

Molecular Properties

Compound Nameethane;2,4,4-trimethylpentan-2-yloxymethylbenzene
PubChem CID158923607
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Nameethane;2,4,4-trimethylpentan-2-yloxymethylbenzene
SMILESCC.CC(C)(C)CC(C)(C)OCc1ccccc1
InChIInChI=1S/C15H24O.C2H6/c1-14(2,3)12-15(4,5)16-11-13-9-7-6-8-10-13;1-2/h6-10H,11-12H2,1-5H3;1-2H3
InChIKeyJIDPGCDPTLQZNS-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,4,4,6,6-pentamethylheptan-2-yloxymethylbenzene
CID 164583804
2,4,4-trimethylhexan-2-yloxymethylbenzene
CID 123305221
(2-methyl-2-phenylmethoxypropyl)benzene
CID 86203864
2-methylhexan-2-yloxymethylbenzene
CID 134222440
(3-bromo-2,3-dimethylbutan-2-yl)oxymethylbenzene
CID 13234795
(1,1-difluoro-2,2-dimethylpropoxy)methylbenzene
CID 58044547
2,3-dimethyl-3-phenylmethoxybutan-2-ol
CID 14223230
N-methyl-2-phenylmethoxypropan-2-amine
CID 144538471
ethane;(2-methyl-2-phenylmethoxypropyl) 2-aminopropanoate
CID 156835864
trifluoro(2-phenylmethoxypropan-2-yl)boranuide
CID 153353035
4-methylheptan-4-yloxymethylbenzene
CID 20782055
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene?
The IUPAC name of ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene (CID 158923607) is ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene.
What is the SMILES notation for ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene?
The canonical SMILES for ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene is CC.CC(C)(C)CC(C)(C)OCc1ccccc1.
What is the InChIKey of ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene?
The InChIKey is JIDPGCDPTLQZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.C2H6/c1-14(2,3)12-15(4,5)16-11-13-9-7-6-8-10-13;1-2/h6-10H,11-12H2,1-5H3;1-2H3.
What are the key properties of ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene?
ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene has a molecular weight of 250.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,4,4-trimethylpentan-2-yloxymethylbenzene is sourced from PubChem (CID 158923607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).