ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene

C19H32 — CID 143435257

IUPACethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene
SMILESC=C/C(C)=C(\C=C)c1ccccc1.CC.CC.CC
InChIInChI=1S/C13H14.3C2H6/c1-4-11(3)13(5-2)12-9-7-6-8-10-12;3*1-2/h4-10H,1-2H2,3H3;3*1-2H3/b13-11+;;;
InChIKeyAGBPKHRWOXOERB-WNHODISBSA-N
MW260.46 g/mol
LogP6.91
Rot. Bonds3

About ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene

ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene (PubChem CID 143435257) has the molecular formula C19H32 and a molecular weight of 260.46 g/mol. Its IUPAC name is ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene.

Molecular Properties

Compound Nameethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene
PubChem CID143435257
Molecular FormulaC19H32
Molecular Weight260.46 g/mol
Exact Mass260.25
IUPAC Nameethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene
SMILESC=C/C(C)=C(\C=C)c1ccccc1.CC.CC.CC
InChIInChI=1S/C13H14.3C2H6/c1-4-11(3)13(5-2)12-9-7-6-8-10-12;3*1-2/h4-10H,1-2H2,3H3;3*1-2H3/b13-11+;;;
InChIKeyAGBPKHRWOXOERB-WNHODISBSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.46
LogP ≤ 56.91
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

2-phenylpenta-2,4-dien-3-ylbenzene
CID 175534652
4-[(3E)-4-methylhexa-1,3,5-trien-3-yl]pyridine;propane
CID 156737667
2-hydroxy-3-phenylpenta-2,4-dienoic acid
CID 163782499
[(5E)-3,8-bis(ethenyl)-7-phenyldeca-1,3,5,7,9-pentaen-4-yl]benzene
CID 138972060
2-[(3E)-4-methylhexa-1,3,5-trien-3-yl]furan
CID 155692254
1-phenylethanone;prop-2-enoic acid
CID 67861534
ethane;tris(prop-1-en-2-ylbenzene)
CID 161299444
1,2-diphenylbuta-1,3-dienylphosphonic acid
CID 175137744
4-(4-phenylhexa-1,3,5-trien-3-yl)benzenesulfonic acid
CID 141082862
ethenamine;prop-1-en-2-ylbenzene
CID 172805831
ethane;[(3E)-hexa-1,3,5-trien-3-yl]benzene;molecular hydrogen
CID 142347036
methanamine;1-phenylprop-2-en-1-one
CID 91395058

Frequently Asked Questions

What is the IUPAC name of ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene?
The IUPAC name of ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene (CID 143435257) is ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene.
What is the SMILES notation for ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene?
The canonical SMILES for ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene is C=C/C(C)=C(\C=C)c1ccccc1.CC.CC.CC.
What is the InChIKey of ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene?
The InChIKey is AGBPKHRWOXOERB-WNHODISBSA-N. The full InChI is InChI=1S/C13H14.3C2H6/c1-4-11(3)13(5-2)12-9-7-6-8-10-12;3*1-2/h4-10H,1-2H2,3H3;3*1-2H3/b13-11+;;;.
What are the key properties of ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene?
ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene has a molecular weight of 260.46 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(3E)-4-methylhexa-1,3,5-trien-3-yl]benzene is sourced from PubChem (CID 143435257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).