penta-1,4-dien-3-yloxymethylbenzene

C12H14O — CID 102250646

IUPACpenta-1,4-dien-3-yloxymethylbenzene
SMILESC=CC(C=C)OCc1ccccc1
InChIInChI=1S/C12H14O/c1-3-12(4-2)13-10-11-8-6-5-7-9-11/h3-9,12H,1-2,10H2
InChIKeyHLKOHQMNXICOQT-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.94
Rot. Bonds5

About penta-1,4-dien-3-yloxymethylbenzene

penta-1,4-dien-3-yloxymethylbenzene (PubChem CID 102250646) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is penta-1,4-dien-3-yloxymethylbenzene.

Molecular Properties

Compound Namepenta-1,4-dien-3-yloxymethylbenzene
PubChem CID102250646
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Namepenta-1,4-dien-3-yloxymethylbenzene
SMILESC=CC(C=C)OCc1ccccc1
InChIInChI=1S/C12H14O/c1-3-12(4-2)13-10-11-8-6-5-7-9-11/h3-9,12H,1-2,10H2
InChIKeyHLKOHQMNXICOQT-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
1-chloroprop-2-enoxymethylbenzene
CID 175273540
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
[(4E)-5,8,9-trimethyldeca-1,4,8-trien-3-yl]oxymethylbenzene
CID 12023386
(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enal
CID 56926974
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
(2R,3R)-N-[(2R,3R)-2,3-bis(phenylmethoxy)pent-4-enyl]-2,3-bis(phenylmethoxy)pent-4-en-1-amine
CID 46915682
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
4-phenylmethoxyhex-5-en-1-ol
CID 25098808
1-fluoro-4-(1-phenylmethoxyprop-2-enyl)benzene
CID 46944297
2-(1-phenylmethoxyprop-2-enyl)furan
CID 46944298

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yloxymethylbenzene?
The IUPAC name of penta-1,4-dien-3-yloxymethylbenzene (CID 102250646) is penta-1,4-dien-3-yloxymethylbenzene.
What is the SMILES notation for penta-1,4-dien-3-yloxymethylbenzene?
The canonical SMILES for penta-1,4-dien-3-yloxymethylbenzene is C=CC(C=C)OCc1ccccc1.
What is the InChIKey of penta-1,4-dien-3-yloxymethylbenzene?
The InChIKey is HLKOHQMNXICOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-3-12(4-2)13-10-11-8-6-5-7-9-11/h3-9,12H,1-2,10H2.
What are the key properties of penta-1,4-dien-3-yloxymethylbenzene?
penta-1,4-dien-3-yloxymethylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yloxymethylbenzene is sourced from PubChem (CID 102250646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).