ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen

C14H20 — CID 142347036

IUPACethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
SMILESC=C/C=C(\C=C)c1ccccc1.CC.[H][H]
InChIInChI=1S/C12H12.C2H6.H2/c1-3-8-11(4-2)12-9-6-5-7-10-12;1-2;/h3-10H,1-2H2;1-2H3;1H/b11-8+;;
InChIKeyWKYCVDKPARDJEO-OHENRDTHSA-N
MW188.31 g/mol
LogP4.71
Rot. Bonds3

About ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen

ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen (PubChem CID 142347036) has the molecular formula C14H20 and a molecular weight of 188.31 g/mol. Its IUPAC name is ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen.

Molecular Properties

Compound Nameethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
PubChem CID142347036
Molecular FormulaC14H20
Molecular Weight188.31 g/mol
Exact Mass188.16
IUPAC Nameethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
SMILESC=C/C=C(\C=C)c1ccccc1.CC.[H][H]
InChIInChI=1S/C12H12.C2H6.H2/c1-3-8-11(4-2)12-9-6-5-7-10-12;1-2;/h3-10H,1-2H2;1-2H3;1H/b11-8+;;
InChIKeyWKYCVDKPARDJEO-OHENRDTHSA-N
XLogP4.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.31
LogP ≤ 54.71
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

ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
CID 142005838
butane;1-[(3E)-hexa-1,3,5-trien-3-yl]-4-methylbenzene;1-methyl-4-phenylbenzene
CID 143258113
[(3E,5E,7E)-7-ethenyl-6-methyldeca-1,3,5,7,9-pentaen-4-yl]benzene
CID 145134846
ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
CID 145162668
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
3-[(3E)-hexa-1,3,5-trien-3-yl]benzoic acid
CID 118859642
(3Z,5Z)-5-phenylocta-3,5,7-trien-3-ol
CID 142021955
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306
[(1Z,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 145204139
[(1E,3E)-4-phenylhexa-1,3,5-trienyl]benzene
CID 14747138
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]benzene
CID 144938700

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen?
The IUPAC name of ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen (CID 142347036) is ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen.
What is the SMILES notation for ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen?
The canonical SMILES for ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen is C=C/C=C(\C=C)c1ccccc1.CC.[H][H].
What is the InChIKey of ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen?
The InChIKey is WKYCVDKPARDJEO-OHENRDTHSA-N. The full InChI is InChI=1S/C12H12.C2H6.H2/c1-3-8-11(4-2)12-9-6-5-7-10-12;1-2;/h3-10H,1-2H2;1-2H3;1H/b11-8+;;.
What are the key properties of ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen?
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen has a molecular weight of 188.31 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen is sourced from PubChem (CID 142347036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).