1,3-bis[(2S)-2-methylbutyl]benzene

C16H26 — CID 102208674

IUPAC1,3-bis[(2S)-2-methylbutyl]benzene
SMILESCC[C@H](C)Cc1cccc(C[C@@H](C)CC)c1
InChIInChI=1S/C16H26/c1-5-13(3)10-15-8-7-9-16(12-15)11-14(4)6-2/h7-9,12-14H,5-6,10-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyWCXXHMGBYJKUFO-KBPBESRZSA-N
MW218.38 g/mol
LogP4.86
Rot. Bonds6

About 1,3-bis[(2S)-2-methylbutyl]benzene

1,3-bis[(2S)-2-methylbutyl]benzene (PubChem CID 102208674) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1,3-bis[(2S)-2-methylbutyl]benzene.

Molecular Properties

Compound Name1,3-bis[(2S)-2-methylbutyl]benzene
PubChem CID102208674
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1,3-bis[(2S)-2-methylbutyl]benzene
SMILESCC[C@H](C)Cc1cccc(C[C@@H](C)CC)c1
InChIInChI=1S/C16H26/c1-5-13(3)10-15-8-7-9-16(12-15)11-14(4)6-2/h7-9,12-14H,5-6,10-11H2,1-4H3/t13-,14-/m0/s1
InChIKeyWCXXHMGBYJKUFO-KBPBESRZSA-N
XLogP4.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-fluoro-3-[(2S)-2-methylbutyl]benzene
CID 125477231
3-(2-methylbutyl)benzonitrile
CID 56618618
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
1,4-bis(2-methylbutyl)benzene;ethane
CID 145016411
tert-butyl N-[2-[3-(2-methylbutyl)phenyl]ethyl]carbamate
CID 142596019
1-methyl-4-[(2R)-2-methylbutyl]benzene
CID 59123946
1,3-bis(2-ethoxypropyl)benzene
CID 71389865
1-(3-ethylphenyl)propan-2-ol
CID 85092525
N-methyl-2-[3-(2-methylbutyl)phenoxy]acetamide
CID 138724732
[3-[(2S)-2-methylbutyl]phenoxy]methylcycloheptane
CID 126609950
1-(3-methylpentyl)-3-propan-2-ylbenzene
CID 168942891
1-chloro-3-(3-methylpentyl)benzene
CID 57308391

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2S)-2-methylbutyl]benzene?
The IUPAC name of 1,3-bis[(2S)-2-methylbutyl]benzene (CID 102208674) is 1,3-bis[(2S)-2-methylbutyl]benzene.
What is the SMILES notation for 1,3-bis[(2S)-2-methylbutyl]benzene?
The canonical SMILES for 1,3-bis[(2S)-2-methylbutyl]benzene is CC[C@H](C)Cc1cccc(C[C@@H](C)CC)c1.
What is the InChIKey of 1,3-bis[(2S)-2-methylbutyl]benzene?
The InChIKey is WCXXHMGBYJKUFO-KBPBESRZSA-N. The full InChI is InChI=1S/C16H26/c1-5-13(3)10-15-8-7-9-16(12-15)11-14(4)6-2/h7-9,12-14H,5-6,10-11H2,1-4H3/t13-,14-/m0/s1.
What are the key properties of 1,3-bis[(2S)-2-methylbutyl]benzene?
1,3-bis[(2S)-2-methylbutyl]benzene has a molecular weight of 218.38 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2S)-2-methylbutyl]benzene is sourced from PubChem (CID 102208674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).