benzene;(3E)-hexa-1,3-diene

C12H16 — CID 173449950

IUPACbenzene;(3E)-hexa-1,3-diene
SMILESC=C/C=C/CC.c1ccccc1
InChIInChI=1S/C6H6.C6H10/c1-2-4-6-5-3-1;1-3-5-6-4-2/h1-6H;3,5-6H,1,4H2,2H3/b;6-5+
InChIKeyVRPAOHGBPDLHKN-MXDQRGINSA-N
MW160.26 g/mol
LogP3.83
Rot. Bonds2

About benzene;(3E)-hexa-1,3-diene

benzene;(3E)-hexa-1,3-diene (PubChem CID 173449950) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is benzene;(3E)-hexa-1,3-diene.

Molecular Properties

Compound Namebenzene;(3E)-hexa-1,3-diene
PubChem CID173449950
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Namebenzene;(3E)-hexa-1,3-diene
SMILESC=C/C=C/CC.c1ccccc1
InChIInChI=1S/C6H6.C6H10/c1-2-4-6-5-3-1;1-3-5-6-4-2/h1-6H;3,5-6H,1,4H2,2H3/b;6-5+
InChIKeyVRPAOHGBPDLHKN-MXDQRGINSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.83
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

benzene;ethane;(3Z)-hexa-1,3-diene
CID 145406592
cobalt;hexa-1,3-diene
CID 174676950
azanium;hexa-1,3-diene;chloride
CID 161298695
(3E,6E,9E,12E,15E)-octadeca-1,3,6,9,12,15-hexaene
CID 102331083
ethane-1,2-diol;(3E)-hexa-1,3-diene
CID 87937572
deca-1,3,5,7-tetraene
CID 54238998
icosa-1,3,5,7,9,11,13,15,17-nonaene
CID 91364807
(3E,5E,7E,9E,11E,13E,15E,17E,19E,21E,23E,25E)-octacosa-1,3,5,7,9,11,13,15,17,19,21,23,25-tridecaene
CID 173025188
docosa-1,3,5,7,9,11,13,15,17,19-decaene
CID 91543808
benzene;(3Z)-hexa-1,3,5-triene;propane
CID 159956951
2,3-dihydro-1H-pyrazole;hexa-1,3-diene
CID 174947350
(5E)-octa-3,5-diene
CID 173104147

Frequently Asked Questions

What is the IUPAC name of benzene;(3E)-hexa-1,3-diene?
The IUPAC name of benzene;(3E)-hexa-1,3-diene (CID 173449950) is benzene;(3E)-hexa-1,3-diene.
What is the SMILES notation for benzene;(3E)-hexa-1,3-diene?
The canonical SMILES for benzene;(3E)-hexa-1,3-diene is C=C/C=C/CC.c1ccccc1.
What is the InChIKey of benzene;(3E)-hexa-1,3-diene?
The InChIKey is VRPAOHGBPDLHKN-MXDQRGINSA-N. The full InChI is InChI=1S/C6H6.C6H10/c1-2-4-6-5-3-1;1-3-5-6-4-2/h1-6H;3,5-6H,1,4H2,2H3/b;6-5+.
What are the key properties of benzene;(3E)-hexa-1,3-diene?
benzene;(3E)-hexa-1,3-diene has a molecular weight of 160.26 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;(3E)-hexa-1,3-diene is sourced from PubChem (CID 173449950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).