1-deuteriohexa-1,3-dien-3-ylbenzene

C12H14 — CID 175706881

IUPAC1-deuteriohexa-1,3-dien-3-ylbenzene
SMILES[2H]/C=C/C(=CCC)c1ccccc1
InChIInChI=1S/C12H14/c1-3-8-11(4-2)12-9-6-5-7-10-12/h4-10H,2-3H2,1H3/i2D/b4-2+,11-8?
InChIKeyKAVFUGBZIDUJED-VIZPSDQSSA-N
MW159.25 g/mol
LogP3.67
Rot. Bonds3

About 1-deuteriohexa-1,3-dien-3-ylbenzene

1-deuteriohexa-1,3-dien-3-ylbenzene (PubChem CID 175706881) has the molecular formula C12H14 and a molecular weight of 159.25 g/mol. Its IUPAC name is 1-deuteriohexa-1,3-dien-3-ylbenzene.

Molecular Properties

Compound Name1-deuteriohexa-1,3-dien-3-ylbenzene
PubChem CID175706881
Molecular FormulaC12H14
Molecular Weight159.25 g/mol
Exact Mass159.12
IUPAC Name1-deuteriohexa-1,3-dien-3-ylbenzene
SMILES[2H]/C=C/C(=CCC)c1ccccc1
InChIInChI=1S/C12H14/c1-3-8-11(4-2)12-9-6-5-7-10-12/h4-10H,2-3H2,1H3/i2D/b4-2+,11-8?
InChIKeyKAVFUGBZIDUJED-VIZPSDQSSA-N
XLogP3.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 53.67
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-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
1-bromobut-1-enylbenzene
CID 73187599
(Z)-N-ethyl-2-phenylpent-2-en-1-imine
CID 143898078
(2Z)-3-phenylpenta-2,4-dien-1-ol
CID 121216692
(Z)-2-methylidene-3-phenylhex-3-enenitrile
CID 167310558
1-methoxybut-1-enylbenzene
CID 69305429
N,N-dimethyl-1-phenylbut-1-en-1-amine
CID 154209474
ethane;methanol;[(3E,5Z)-octa-1,3,5-trien-3-yl]benzene
CID 145162668
2-hydroxy-1-phenylpent-2-en-1-one
CID 154192343
3-phenylhex-3-en-2-one
CID 130637770
(E)-1,2-diphenylpent-2-en-1-one
CID 14568344
2-methyl-1-phenylpent-2-en-1-one
CID 130638834

Frequently Asked Questions

What is the IUPAC name of 1-deuteriohexa-1,3-dien-3-ylbenzene?
The IUPAC name of 1-deuteriohexa-1,3-dien-3-ylbenzene (CID 175706881) is 1-deuteriohexa-1,3-dien-3-ylbenzene.
What is the SMILES notation for 1-deuteriohexa-1,3-dien-3-ylbenzene?
The canonical SMILES for 1-deuteriohexa-1,3-dien-3-ylbenzene is [2H]/C=C/C(=CCC)c1ccccc1.
What is the InChIKey of 1-deuteriohexa-1,3-dien-3-ylbenzene?
The InChIKey is KAVFUGBZIDUJED-VIZPSDQSSA-N. The full InChI is InChI=1S/C12H14/c1-3-8-11(4-2)12-9-6-5-7-10-12/h4-10H,2-3H2,1H3/i2D/b4-2+,11-8?.
What are the key properties of 1-deuteriohexa-1,3-dien-3-ylbenzene?
1-deuteriohexa-1,3-dien-3-ylbenzene has a molecular weight of 159.25 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriohexa-1,3-dien-3-ylbenzene is sourced from PubChem (CID 175706881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).