1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone

C16H22O3 — CID 70623824

IUPAC1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone
SMILESCC=C(C(O)O)C(CC)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H22O3/c1-4-13(15(5-2)16(18)19)10-12-6-8-14(9-7-12)11(3)17/h5-9,13,16,18-19H,4,10H2,1-3H3
InChIKeyWZPLSEZFSZAREI-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.71
Rot. Bonds6

About 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone

1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone (PubChem CID 70623824) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone
PubChem CID70623824
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone
SMILESCC=C(C(O)O)C(CC)Cc1ccc(C(C)=O)cc1
InChIInChI=1S/C16H22O3/c1-4-13(15(5-2)16(18)19)10-12-6-8-14(9-7-12)11(3)17/h5-9,13,16,18-19H,4,10H2,1-3H3
InChIKeyWZPLSEZFSZAREI-UHFFFAOYSA-N
XLogP2.71
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(4-acetylphenyl)methyl]-4-aminobutan-2-one
CID 70492292
1-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]ethanone
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1-[4-[4-(2-methylpropyl)phenyl]sulfanylphenyl]ethanone
CID 57238038
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
ethyl 3-(4-acetylphenyl)-2-chloropropanoate
CID 19752452
3-(4-acetylphenyl)-2-(ethylamino)propanoic acid
CID 145131425
(4-acetylphenyl)methyl-trimethylazanium
CID 4054341
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530
alumane;3-benzylpentan-2-one
CID 174773852
1-[4-(2-bromooctyl)phenyl]ethanone
CID 70126047
1-(4-acetylphenyl)ethanone;methane
CID 159515104

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone?
The IUPAC name of 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone (CID 70623824) is 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone is CC=C(C(O)O)C(CC)Cc1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone?
The InChIKey is WZPLSEZFSZAREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-4-13(15(5-2)16(18)19)10-12-6-8-14(9-7-12)11(3)17/h5-9,13,16,18-19H,4,10H2,1-3H3.
What are the key properties of 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone?
1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dihydroxymethyl)-2-ethylpent-3-enyl]phenyl]ethanone is sourced from PubChem (CID 70623824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).