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

C16H26 — CID 158389582

IUPAC[(3S)-2,2,3-trimethylheptan-3-yl]benzene
SMILESCCCC[C@](C)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26/c1-6-7-13-16(5,15(2,3)4)14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3/t16-/m1/s1
InChIKeyDAVJEYHWKNIIHZ-MRXNPFEDSA-N
MW218.38 g/mol
LogP5.18
Rot. Bonds4

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

[(3S)-2,2,3-trimethylheptan-3-yl]benzene (PubChem CID 158389582) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is [(3S)-2,2,3-trimethylheptan-3-yl]benzene.

Molecular Properties

Compound Name[(3S)-2,2,3-trimethylheptan-3-yl]benzene
PubChem CID158389582
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name[(3S)-2,2,3-trimethylheptan-3-yl]benzene
SMILESCCCC[C@](C)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C16H26/c1-6-7-13-16(5,15(2,3)4)14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3/t16-/m1/s1
InChIKeyDAVJEYHWKNIIHZ-MRXNPFEDSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

[(3S)-7-methoxy-2,2,3-trimethylheptan-3-yl]benzene
CID 159915288
3-methyl-3-phenyl-2,2-dipropylheptanal
CID 175329982
(2S)-2-phenylhexan-2-amine
CID 10889241
(3,3-dimethyl-2-phenylheptan-2-yl)benzene
CID 139749587
tert-butylbenzene;hexane
CID 175254424
1,1-diphenylpentan-1-amine
CID 10263654
(2R)-2-phenylhexan-2-amine;hydrochloride
CID 53487309
[(3S)-1-methoxy-3,4,4-trimethylpentan-3-yl]benzene
CID 158389580
(5,6-diethyl-6-phenyldecan-5-yl)benzene
CID 10545838
5-butylhexadecan-5-ylbenzene
CID 173084700
[(2R)-2-hydroperoxyhexan-2-yl]benzene
CID 102075199
[(5R,6R,7E)-6-butyl-7-ethenyl-5,6-dimethyldeca-7,9-dien-5-yl]benzene
CID 166095952

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,2,3-trimethylheptan-3-yl]benzene?
The IUPAC name of [(3S)-2,2,3-trimethylheptan-3-yl]benzene (CID 158389582) is [(3S)-2,2,3-trimethylheptan-3-yl]benzene.
What is the SMILES notation for [(3S)-2,2,3-trimethylheptan-3-yl]benzene?
The canonical SMILES for [(3S)-2,2,3-trimethylheptan-3-yl]benzene is CCCC[C@](C)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [(3S)-2,2,3-trimethylheptan-3-yl]benzene?
The InChIKey is DAVJEYHWKNIIHZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26/c1-6-7-13-16(5,15(2,3)4)14-11-9-8-10-12-14/h8-12H,6-7,13H2,1-5H3/t16-/m1/s1.
What are the key properties of [(3S)-2,2,3-trimethylheptan-3-yl]benzene?
[(3S)-2,2,3-trimethylheptan-3-yl]benzene has a molecular weight of 218.38 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,2,3-trimethylheptan-3-yl]benzene is sourced from PubChem (CID 158389582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).