[(2S)-penta-3,4-dien-2-yl]oxymethylbenzene

C12H14O — CID 102468732

IUPAC[(2S)-penta-3,4-dien-2-yl]oxymethylbenzene
SMILESC=C=C[C@H](C)OCc1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-11(2)13-10-12-8-5-4-6-9-12/h4-9,11H,1,10H2,2H3/t11-/m0/s1
InChIKeyWRADVJYZAPVUKJ-NSHDSACASA-N
MW174.24 g/mol
LogP2.93
Rot. Bonds4

About [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene

[(2S)-penta-3,4-dien-2-yl]oxymethylbenzene (PubChem CID 102468732) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene.

Molecular Properties

Compound Name[(2S)-penta-3,4-dien-2-yl]oxymethylbenzene
PubChem CID102468732
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name[(2S)-penta-3,4-dien-2-yl]oxymethylbenzene
SMILESC=C=C[C@H](C)OCc1ccccc1
InChIInChI=1S/C12H14O/c1-3-7-11(2)13-10-12-8-5-4-6-9-12/h4-9,11H,1,10H2,2H3/t11-/m0/s1
InChIKeyWRADVJYZAPVUKJ-NSHDSACASA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-4-phenylmethoxypent-2-enal
CID 59042461
(E,4R)-4-phenylmethoxypent-2-en-1-ol
CID 121008180
1-bromo-1-phenylmethoxypropan-2-ol
CID 67553340
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
1-chloroethoxymethylbenzene
CID 12510706
[(1S)-1-cyclopropylethoxy]methylbenzene
CID 144674545
[(E,2S)-4-nitrobut-3-en-2-yl]oxymethylbenzene
CID 10910719
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
penta-1,4-dien-3-yloxymethylbenzene
CID 102250646
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195

Frequently Asked Questions

What is the IUPAC name of [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene?
The IUPAC name of [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene (CID 102468732) is [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene.
What is the SMILES notation for [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene?
The canonical SMILES for [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene is C=C=C[C@H](C)OCc1ccccc1.
What is the InChIKey of [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene?
The InChIKey is WRADVJYZAPVUKJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14O/c1-3-7-11(2)13-10-12-8-5-4-6-9-12/h4-9,11H,1,10H2,2H3/t11-/m0/s1.
What are the key properties of [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene?
[(2S)-penta-3,4-dien-2-yl]oxymethylbenzene has a molecular weight of 174.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-penta-3,4-dien-2-yl]oxymethylbenzene is sourced from PubChem (CID 102468732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).