ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen

C15H22 — CID 142935175

IUPACethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen
SMILESC=C=C(C)/C=C/c1cccc(C)c1.CC.[H][H]
InChIInChI=1S/C13H14.C2H6.H2/c1-4-11(2)8-9-13-7-5-6-12(3)10-13;1-2;/h5-10H,1H2,2-3H3;1-2H3;1H/b9-8+;;
InChIKeyUOSLPAXJCHYGNH-YEUQMBKVSA-N
MW202.34 g/mol
LogP5.01
Rot. Bonds2

About ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen

ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen (PubChem CID 142935175) has the molecular formula C15H22 and a molecular weight of 202.34 g/mol. Its IUPAC name is ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen
PubChem CID142935175
Molecular FormulaC15H22
Molecular Weight202.34 g/mol
Exact Mass202.17
IUPAC Nameethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen
SMILESC=C=C(C)/C=C/c1cccc(C)c1.CC.[H][H]
InChIInChI=1S/C13H14.C2H6.H2/c1-4-11(2)8-9-13-7-5-6-12(3)10-13;1-2;/h5-10H,1H2,2-3H3;1-2H3;1H/b9-8+;;
InChIKeyUOSLPAXJCHYGNH-YEUQMBKVSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500202.34
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 12625550
ethane;1-methyl-3-[(Z)-prop-1-enyl]benzene
CID 163241794
(E)-3-(3-methylphenyl)prop-2-enethioyl chloride
CID 22736701
3-[(Z)-2-(3-hydroxyphenyl)ethenyl]phenol;3-[(E)-2-(3-methylphenyl)ethenyl]phenol
CID 159541553
1-[(1Z)-buta-1,3-dienyl]-3-methylbenzene
CID 129406214
1,4-bis[2-(3-methylphenyl)ethenyl]benzene;1,4-bis[2-(4-methylphenyl)ethenyl]benzene
CID 158666268
(Z)-2-(3-methylphenyl)ethenamine
CID 142266989
1-[(E)-3-bromoprop-1-enyl]-3-methylbenzene
CID 15662681
1-ethenyl-3-methylbenzene
CID 7529
ethane;(E,2R)-6-(3-methylphenyl)hex-5-en-2-ol
CID 143867256
1-[(E)-but-1-enyl]-3-methylbenzene;ethane;ethenamine
CID 143443436
1-ethyl-4-[(E)-2-(3-methylphenyl)ethenyl]benzene
CID 102133829

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen?
The IUPAC name of ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen (CID 142935175) is ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen.
What is the SMILES notation for ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen?
The canonical SMILES for ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen is C=C=C(C)/C=C/c1cccc(C)c1.CC.[H][H].
What is the InChIKey of ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen?
The InChIKey is UOSLPAXJCHYGNH-YEUQMBKVSA-N. The full InChI is InChI=1S/C13H14.C2H6.H2/c1-4-11(2)8-9-13-7-5-6-12(3)10-13;1-2;/h5-10H,1H2,2-3H3;1-2H3;1H/b9-8+;;.
What are the key properties of ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen?
ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen has a molecular weight of 202.34 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[(1E)-3-methylpenta-1,3,4-trienyl]benzene;molecular hydrogen is sourced from PubChem (CID 142935175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).