ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol

C22H31FO — CID 143236275

IUPACethylbenzene;3-fluoro-3-methylpent-1-en-2-ol
SMILESC=C(O)C(C)(F)CC.CCc1ccccc1.CCc1ccccc1
InChIInChI=1S/2C8H10.C6H11FO/c2*1-2-8-6-4-3-5-7-8;1-4-6(3,7)5(2)8/h2*3-7H,2H2,1H3;8H,2,4H2,1,3H3
InChIKeyQPTSJRGWOBUQMK-UHFFFAOYSA-N
MW330.49 g/mol
LogP6.69
Rot. Bonds4

About ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol

ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol (PubChem CID 143236275) has the molecular formula C22H31FO and a molecular weight of 330.49 g/mol. Its IUPAC name is ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol.

Molecular Properties

Compound Nameethylbenzene;3-fluoro-3-methylpent-1-en-2-ol
PubChem CID143236275
Molecular FormulaC22H31FO
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Nameethylbenzene;3-fluoro-3-methylpent-1-en-2-ol
SMILESC=C(O)C(C)(F)CC.CCc1ccccc1.CCc1ccccc1
InChIInChI=1S/2C8H10.C6H11FO/c2*1-2-8-6-4-3-5-7-8;1-4-6(3,7)5(2)8/h2*3-7H,2H2,1H3;8H,2,4H2,1,3H3
InChIKeyQPTSJRGWOBUQMK-UHFFFAOYSA-N
XLogP6.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-Phenyl-3-methyl-3-pentanol
CID 61516
2-Methyl-4-phenyl-2-butanol
CID 7632
alpha-Methylstyrene dimer
CID 22521
Benzene, ethenyl-, polymer with (1-methylethenyl)benzene
CID 165735
cis-1,2-Diphenyl-1-butene
CID 11195137
1,5-Diphenylpentan-3-ol
CID 12838510
(S)-1,7-Diphenylhept-6-En-3-Ol
CID 44560846
(6e)-1,7-Diphenylhept-6-en-3-ol
CID 5316931
trans-2,3-Diphenyl-2-butene
CID 5354163
(3xi,6E)-1,7-Diphenyl-6-hepten-3-ol
CID 131750968
(3S)-1,7-diphenylheptan-3-ol
CID 44560925
(r)-1,7-Diphenyl-3-heptanol
CID 129821339

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol?
The IUPAC name of ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol (CID 143236275) is ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol.
What is the SMILES notation for ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol?
The canonical SMILES for ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol is C=C(O)C(C)(F)CC.CCc1ccccc1.CCc1ccccc1.
What is the InChIKey of ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol?
The InChIKey is QPTSJRGWOBUQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10.C6H11FO/c2*1-2-8-6-4-3-5-7-8;1-4-6(3,7)5(2)8/h2*3-7H,2H2,1H3;8H,2,4H2,1,3H3.
What are the key properties of ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol?
ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol has a molecular weight of 330.49 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;3-fluoro-3-methylpent-1-en-2-ol is sourced from PubChem (CID 143236275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).