[2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol

C13H16O — CID 102089756

IUPAC[2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol
SMILESC=C(C)/C(C)=C/c1ccccc1CO
InChIInChI=1S/C13H16O/c1-10(2)11(3)8-12-6-4-5-7-13(12)9-14/h4-8,14H,1,9H2,2-3H3/b11-8+
InChIKeyQLCDOYOBBLZFKN-DHZHZOJOSA-N
MW188.27 g/mol
LogP3.16
Rot. Bonds3

About [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol

[2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol (PubChem CID 102089756) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol.

Molecular Properties

Compound Name[2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol
PubChem CID102089756
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name[2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol
SMILESC=C(C)/C(C)=C/c1ccccc1CO
InChIInChI=1S/C13H16O/c1-10(2)11(3)8-12-6-4-5-7-13(12)9-14/h4-8,14H,1,9H2,2-3H3/b11-8+
InChIKeyQLCDOYOBBLZFKN-DHZHZOJOSA-N
XLogP3.16
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene
CID 145082215
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
2-methyl-3-(2-prop-2-enylphenyl)prop-2-enoic acid
CID 67283763
(E)-3-[2-(hydroxymethyl)phenyl]prop-2-en-1-ol
CID 14397663
1-(bromomethyl)-2-ethenylbenzene;2-methylprop-1-ene
CID 22617263
3-[2-(methoxymethyl)phenyl]-2-methylprop-2-enoic acid
CID 79725443
1-[(1E)-2,3-dimethylbuta-1,3-dienyl]-3-methoxy-2-propylbenzene
CID 143922994
[2-(hydroxymethyl)phenyl]methanol;methane
CID 143282166
[2-(2-ethenylphenyl)phenyl]methanol
CID 11600931
1-ethyl-2-[(1E,5E)-6-(2-ethylphenyl)-2,5-dimethylhexa-1,5-dienyl]benzene
CID 171562977
(2-ethenylphenyl)methanol;3-trimethoxysilylpropyl 2-methylprop-2-enoate
CID 174809447
[2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 66870935

Frequently Asked Questions

What is the IUPAC name of [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol?
The IUPAC name of [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol (CID 102089756) is [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol.
What is the SMILES notation for [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol?
The canonical SMILES for [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol is C=C(C)/C(C)=C/c1ccccc1CO.
What is the InChIKey of [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol?
The InChIKey is QLCDOYOBBLZFKN-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16O/c1-10(2)11(3)8-12-6-4-5-7-13(12)9-14/h4-8,14H,1,9H2,2-3H3/b11-8+.
What are the key properties of [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol?
[2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol has a molecular weight of 188.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1E)-2,3-dimethylbuta-1,3-dienyl]phenyl]methanol is sourced from PubChem (CID 102089756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).