[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene

C17H28O — CID 159915288

IUPAC[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene
SMILESCOCCCC[C@](C)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H28O/c1-16(2,3)17(4,13-9-10-14-18-5)15-11-7-6-8-12-15/h6-8,11-12H,9-10,13-14H2,1-5H3/t17-/m1/s1
InChIKeyIXXQSIRMMYACCP-QGZVFWFLSA-N
MW248.41 g/mol
LogP4.81
Rot. Bonds6

About [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene

[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene (PubChem CID 159915288) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene.

Molecular Properties

Compound Name[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene
PubChem CID159915288
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene
SMILESCOCCCC[C@](C)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C17H28O/c1-16(2,3)17(4,13-9-10-14-18-5)15-11-7-6-8-12-15/h6-8,11-12H,9-10,13-14H2,1-5H3/t17-/m1/s1
InChIKeyIXXQSIRMMYACCP-QGZVFWFLSA-N
XLogP4.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene
CID 158389580
(6-methoxy-2,3-dimethyl-2-phenylhexan-3-yl)benzene
CID 170451960
[(3S)-2,2,3-trimethylheptan-3-yl]benzene
CID 158389582
(1,4-dimethoxy-2,3-dimethyl-3-phenylbutan-2-yl)benzene
CID 131848966
7-methoxyheptylbenzene
CID 54276867
1-amino-4-(2-methoxyethoxy)-1-phenylbutan-1-ol
CID 19098989
N-[(1R)-1-hydroxy-5-methoxy-1-phenylpentyl]benzamide
CID 91188412
benzene;1,4-dimethoxybutane;ethane
CID 143037536
N-(4-methoxybutyl)aniline
CID 13042774
2-(3-methoxypropylamino)-2-phenylpropan-1-ol
CID 115621374
(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene
CID 170451967
1-tert-butyl-3-(5-methoxypentoxy)benzene
CID 71001678

Frequently Asked Questions

What is the IUPAC name of [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene?
The IUPAC name of [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene (CID 159915288) is [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene.
What is the SMILES notation for [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene?
The canonical SMILES for [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene is COCCCC[C@](C)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene?
The InChIKey is IXXQSIRMMYACCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H28O/c1-16(2,3)17(4,13-9-10-14-18-5)15-11-7-6-8-12-15/h6-8,11-12H,9-10,13-14H2,1-5H3/t17-/m1/s1.
What are the key properties of [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene?
[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene has a molecular weight of 248.41 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene is sourced from PubChem (CID 159915288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).