2-(dideuteriomethylidene)pent-4-enoxymethylbenzene

C13H16O — CID 10750202

IUPAC2-(dideuteriomethylidene)pent-4-enoxymethylbenzene
SMILES[2H]C([2H])=C(CC=C)COCc1ccccc1
InChIInChI=1S/C13H16O/c1-3-7-12(2)10-14-11-13-8-5-4-6-9-13/h3-6,8-9H,1-2,7,10-11H2/i2D2
InChIKeyHGNBZXMWWVIHTO-CBTSVUPCSA-N
MW190.28 g/mol
LogP3.34
Rot. Bonds6

About 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene

2-(dideuteriomethylidene)pent-4-enoxymethylbenzene (PubChem CID 10750202) has the molecular formula C13H16O and a molecular weight of 190.28 g/mol. Its IUPAC name is 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene.

Molecular Properties

Compound Name2-(dideuteriomethylidene)pent-4-enoxymethylbenzene
PubChem CID10750202
Molecular FormulaC13H16O
Molecular Weight190.28 g/mol
Exact Mass190.13
IUPAC Name2-(dideuteriomethylidene)pent-4-enoxymethylbenzene
SMILES[2H]C([2H])=C(CC=C)COCc1ccccc1
InChIInChI=1S/C13H16O/c1-3-7-12(2)10-14-11-13-8-5-4-6-9-13/h3-6,8-9H,1-2,7,10-11H2/i2D2
InChIKeyHGNBZXMWWVIHTO-CBTSVUPCSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.28
LogP ≤ 53.34
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

2-(dibromomethylidene)pent-4-enoxymethylbenzene
CID 10641284
2-methylidenebut-3-enoxymethylbenzene
CID 11275317
benzyl but-3-enoate
CID 11019385
phenoxy-diphenyl-[(1E)-2-(phenylmethoxymethyl)penta-1,4-dienyl]silane
CID 101410182
(2R)-2-[2-(phenylmethoxymethyl)prop-2-enylamino]but-3-en-1-ol
CID 25105110
(4S)-1-phenylmethoxynon-8-en-4-ol
CID 71377063
[(Z)-4-prop-2-enoxybut-2-enoxy]methylbenzene
CID 11053131
2-(phenylmethoxymethyl)-N-propan-2-ylprop-2-en-1-amine
CID 103074338
CID 66734377
CID 66734377
sodium;hydride;2-phenylmethoxyacetic acid
CID 174345523
(3R)-6-phenylmethoxyhex-1-en-3-ol
CID 23649849
potassium trifluoro(3-phenylmethoxyprop-1-en-2-yl)boranuide
CID 57415755

Frequently Asked Questions

What is the IUPAC name of 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene?
The IUPAC name of 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene (CID 10750202) is 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene.
What is the SMILES notation for 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene?
The canonical SMILES for 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene is [2H]C([2H])=C(CC=C)COCc1ccccc1.
What is the InChIKey of 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene?
The InChIKey is HGNBZXMWWVIHTO-CBTSVUPCSA-N. The full InChI is InChI=1S/C13H16O/c1-3-7-12(2)10-14-11-13-8-5-4-6-9-13/h3-6,8-9H,1-2,7,10-11H2/i2D2.
What are the key properties of 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene?
2-(dideuteriomethylidene)pent-4-enoxymethylbenzene has a molecular weight of 190.28 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dideuteriomethylidene)pent-4-enoxymethylbenzene is sourced from PubChem (CID 10750202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).