[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene

C15H24O — CID 158389580

IUPAC[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene
SMILESCOCC[C@](C)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H24O/c1-14(2,3)15(4,11-12-16-5)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3/t15-/m1/s1
InChIKeyFODKZFXAQVPEEJ-OAHLLOKOSA-N
MW220.36 g/mol
LogP4.03
Rot. Bonds4

About [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene

[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene (PubChem CID 158389580) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene.

Molecular Properties

Compound Name[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene
PubChem CID158389580
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene
SMILESCOCC[C@](C)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C15H24O/c1-14(2,3)15(4,11-12-16-5)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3/t15-/m1/s1
InChIKeyFODKZFXAQVPEEJ-OAHLLOKOSA-N
XLogP4.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene
CID 159915288
(6-methoxy-2,3-dimethyl-2-phenylhexan-3-yl)benzene
CID 170451960
(1,4-dimethoxy-2,3-dimethyl-3-phenylbutan-2-yl)benzene
CID 131848966
[(3S)-2,2,3-trimethylheptan-3-yl]benzene
CID 158389582
[(E)-1-methoxy-3,5-dimethyl-4-methylidenehept-5-en-3-yl]benzene
CID 142905002
3,4-dimethyl-3,4-diphenylhexane-1,6-diol
CID 102025625
2-methoxyethylbenzene
CID 19089
[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938
methyl 2-(2-methoxyethylamino)-2-phenylpropanoate
CID 62541706
2-(ethylamino)-4-methoxy-2-phenylbutanenitrile
CID 116692894
1-amino-4-(2-methoxyethoxy)-1-phenylbutan-1-ol
CID 19098989
(2S)-4-methoxy-2-phenyl-2-trimethylsilyloxybutanenitrile
CID 125466010

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene?
The IUPAC name of [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene (CID 158389580) is [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene.
What is the SMILES notation for [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene?
The canonical SMILES for [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene is COCC[C@](C)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene?
The InChIKey is FODKZFXAQVPEEJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H24O/c1-14(2,3)15(4,11-12-16-5)13-9-7-6-8-10-13/h6-10H,11-12H2,1-5H3/t15-/m1/s1.
What are the key properties of [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene?
[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene has a molecular weight of 220.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene is sourced from PubChem (CID 158389580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).