hexa-2,4-dienoxybenzene;titanium

C12H14OTi — CID 87665934

IUPAChexa-2,4-dienoxybenzene;titanium
SMILESCC=CC=CCOc1ccccc1.[Ti]
InChIInChI=1S/C12H14O.Ti/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;/h2-10H,11H2,1H3;
InChIKeyVXEDGGSAPUHJRB-UHFFFAOYSA-N
MW222.11 g/mol
LogP3.20
Rot. Bonds4

About hexa-2,4-dienoxybenzene;titanium

hexa-2,4-dienoxybenzene;titanium (PubChem CID 87665934) has the molecular formula C12H14OTi and a molecular weight of 222.11 g/mol. Its IUPAC name is hexa-2,4-dienoxybenzene;titanium.

Molecular Properties

Compound Namehexa-2,4-dienoxybenzene;titanium
PubChem CID87665934
Molecular FormulaC12H14OTi
Molecular Weight222.11 g/mol
Exact Mass222.05
IUPAC Namehexa-2,4-dienoxybenzene;titanium
SMILESCC=CC=CCOc1ccccc1.[Ti]
InChIInChI=1S/C12H14O.Ti/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;/h2-10H,11H2,1H3;
InChIKeyVXEDGGSAPUHJRB-UHFFFAOYSA-N
XLogP3.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.11
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

but-2-enoxybenzene
CID 564963
bis[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]-phenylmethanol
CID 59962342
CID 173068200
CID 173068200
ethane;[(2Z,4Z)-hepta-2,4,6-trienoxy]benzene
CID 142113117
2-[(2E,4E)-hexa-2,4-dienoxy]benzoic acid
CID 87203148
2-hexa-2,4-dienoxybenzoic acid
CID 91084675
(E)-N-methyl-4-phenoxybut-2-en-1-amine
CID 112547311
N'-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]-N-hydroxymethanimidamide
CID 20763416
4-phenoxybut-2-en-1-amine
CID 68864521
[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]benzene
CID 143684378
1-methoxy-2-[(E)-3-phenoxyprop-1-enyl]benzene
CID 67215541
triethyl(3-phenoxyprop-1-enyl)silane
CID 23265308

Frequently Asked Questions

What is the IUPAC name of hexa-2,4-dienoxybenzene;titanium?
The IUPAC name of hexa-2,4-dienoxybenzene;titanium (CID 87665934) is hexa-2,4-dienoxybenzene;titanium.
What is the SMILES notation for hexa-2,4-dienoxybenzene;titanium?
The canonical SMILES for hexa-2,4-dienoxybenzene;titanium is CC=CC=CCOc1ccccc1.[Ti].
What is the InChIKey of hexa-2,4-dienoxybenzene;titanium?
The InChIKey is VXEDGGSAPUHJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O.Ti/c1-2-3-4-8-11-13-12-9-6-5-7-10-12;/h2-10H,11H2,1H3;.
What are the key properties of hexa-2,4-dienoxybenzene;titanium?
hexa-2,4-dienoxybenzene;titanium has a molecular weight of 222.11 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-2,4-dienoxybenzene;titanium is sourced from PubChem (CID 87665934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).