1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen

C17H30O — CID 169244541

IUPAC1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen
SMILESCOc1ccc(C(C)(C)CC(C)(C)C(C)C)cc1.[H][H]
InChIInChI=1S/C17H28O.H2/c1-13(2)16(3,4)12-17(5,6)14-8-10-15(18-7)11-9-14;/h8-11,13H,12H2,1-7H3;1H
InChIKeyGRLDYHLNDHHTGZ-UHFFFAOYSA-N
MW250.43 g/mol
LogP5.29
Rot. Bonds5

About 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen

1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen (PubChem CID 169244541) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen.

Molecular Properties

Compound Name1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen
PubChem CID169244541
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen
SMILESCOc1ccc(C(C)(C)CC(C)(C)C(C)C)cc1.[H][H]
InChIInChI=1S/C17H28O.H2/c1-13(2)16(3,4)12-17(5,6)14-8-10-15(18-7)11-9-14;/h8-11,13H,12H2,1-7H3;1H
InChIKeyGRLDYHLNDHHTGZ-UHFFFAOYSA-N
XLogP5.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[2,4-bis(4-methoxyphenyl)-4-methylpentan-2-yl]-4-methoxybenzene
CID 633671
(2R)-4-(4-methoxyphenyl)-4-methylpentan-2-amine
CID 42077610
1-(2,5-dimethylhexan-2-yl)-4-methoxybenzene
CID 121309447
1-(3,3-dimethylpentan-2-yl)-4-methoxybenzene
CID 173309676
1-methoxy-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-amine
CID 107506531
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
(2S)-2-hydroxy-4-(4-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanal
CID 129383802
1-methoxy-4-(4,4,4-trifluoro-2-methoxybutan-2-yl)benzene
CID 156763397
3-(4-methoxyphenyl)-3-methylbutanamide
CID 50995659
1-(1-chloro-2,2-dimethylbutyl)-4-methoxybenzene
CID 63428940
N-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119758276
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 43537499

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen?
The IUPAC name of 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen (CID 169244541) is 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen.
What is the SMILES notation for 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen?
The canonical SMILES for 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen is COc1ccc(C(C)(C)CC(C)(C)C(C)C)cc1.[H][H].
What is the InChIKey of 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen?
The InChIKey is GRLDYHLNDHHTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O.H2/c1-13(2)16(3,4)12-17(5,6)14-8-10-15(18-7)11-9-14;/h8-11,13H,12H2,1-7H3;1H.
What are the key properties of 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen?
1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen has a molecular weight of 250.43 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-(2,4,4,5-tetramethylhexan-2-yl)benzene;molecular hydrogen is sourced from PubChem (CID 169244541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).