ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen

C18H38 — CID 142978471

IUPACethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
SMILESCC.CC.CC.CCc1cccc(CC(C)C)c1.[H][H]
InChIInChI=1S/C12H18.3C2H6.H2/c1-4-11-6-5-7-12(9-11)8-10(2)3;3*1-2;/h5-7,9-10H,4,8H2,1-3H3;3*1-2H3;1H
InChIKeySJZFYIFWXBJTSI-UHFFFAOYSA-N
MW254.50 g/mol
LogP6.77
Rot. Bonds3

About ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen

ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen (PubChem CID 142978471) has the molecular formula C18H38 and a molecular weight of 254.50 g/mol. Its IUPAC name is ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
PubChem CID142978471
Molecular FormulaC18H38
Molecular Weight254.50 g/mol
Exact Mass254.30
IUPAC Nameethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
SMILESCC.CC.CC.CCc1cccc(CC(C)C)c1.[H][H]
InChIInChI=1S/C12H18.3C2H6.H2/c1-4-11-6-5-7-12(9-11)8-10(2)3;3*1-2;/h5-7,9-10H,4,8H2,1-3H3;3*1-2H3;1H
InChIKeySJZFYIFWXBJTSI-UHFFFAOYSA-N
XLogP6.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.50
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-(3-ethylphenyl)propan-2-ol
CID 85092525
ethane;1-ethyl-3-(3-methylbutyl)benzene
CID 143683822
1-(2,2-difluoroethyl)-3-ethylbenzene;propane
CID 143740703
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
1-(3-ethylphenyl)butan-2-ol
CID 91658604
1-ethyl-3-(2-phenylethyl)benzene;molecular hydrogen
CID 142077285
1-iodo-3-(2-methylpropyl)benzene
CID 18417600
ethane;2-methylpropylbenzene
CID 162200929
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674
2-[3-(2-methylpropyl)phenyl]butan-2-ol
CID 116542302
1-(3-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
1-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)benzene
CID 126713363

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen?
The IUPAC name of ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen (CID 142978471) is ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen.
What is the SMILES notation for ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen?
The canonical SMILES for ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen is CC.CC.CC.CCc1cccc(CC(C)C)c1.[H][H].
What is the InChIKey of ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen?
The InChIKey is SJZFYIFWXBJTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18.3C2H6.H2/c1-4-11-6-5-7-12(9-11)8-10(2)3;3*1-2;/h5-7,9-10H,4,8H2,1-3H3;3*1-2H3;1H.
What are the key properties of ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen?
ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen has a molecular weight of 254.50 g/mol, XLogP of 6.77, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen is sourced from PubChem (CID 142978471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).