(3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol

C13H16O — CID 160558061

IUPAC(3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol
SMILESC=C(O)/C=C/c1cc(C)c(C)c(C)c1
InChIInChI=1S/C13H16O/c1-9-7-13(6-5-11(3)14)8-10(2)12(9)4/h5-8,14H,3H2,1-2,4H3/b6-5+
InChIKeyQYYGWTFSQSXUIA-AATRIKPKSA-N
MW188.27 g/mol
LogP3.70
Rot. Bonds2

About (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol

(3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol (PubChem CID 160558061) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol
PubChem CID160558061
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol
SMILESC=C(O)/C=C/c1cc(C)c(C)c(C)c1
InChIInChI=1S/C13H16O/c1-9-7-13(6-5-11(3)14)8-10(2)12(9)4/h5-8,14H,3H2,1-2,4H3/b6-5+
InChIKeyQYYGWTFSQSXUIA-AATRIKPKSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[(1E,4E)-5-(3-methoxy-4,5-dimethylphenyl)-3-methylidenepenta-1,4-dienyl]-6-methylphenol
CID 59180476
1,2,3-trimethyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 141387094
3-[3,5-dimethyl-4-(2-methylprop-2-enoxy)phenyl]prop-2-enoic acid
CID 74580384
4-[2-(4-hydroxy-3,5-dimethylphenyl)ethenyl]-2,6-dimethylphenol
CID 54449458
2,3-bis[(E)-2-(3,4,5-trimethylphenyl)ethenyl]naphthalene
CID 21365152
(E)-3-[4-(2,2-difluoroethoxy)-3,5-dimethylphenyl]prop-2-enoic acid
CID 54939528
(1Z,3E)-4-(3,4-difluoro-5-methylphenyl)-N,2-dimethylbuta-1,3-dien-1-amine
CID 146384225
(E)-3-(4-acetamido-3-methylphenyl)prop-2-enoic acid
CID 18321824
5-ethenyl-1,2,3-trimethylbenzene;triphenylphosphane
CID 91183507
(E)-4-(4-amino-3-methylphenyl)but-3-en-2-one
CID 155030375
(E)-5-[[(E)-3-(3-methoxy-4,5-dimethylphenyl)prop-2-enoyl]amino]-5-methylhex-2-enoic acid
CID 142598982
(E)-3-[4-(ethylsulfonylamino)-3-methylphenyl]prop-2-enoic acid
CID 94230941

Frequently Asked Questions

What is the IUPAC name of (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol?
The IUPAC name of (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol (CID 160558061) is (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol.
What is the SMILES notation for (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol?
The canonical SMILES for (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol is C=C(O)/C=C/c1cc(C)c(C)c(C)c1.
What is the InChIKey of (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol?
The InChIKey is QYYGWTFSQSXUIA-AATRIKPKSA-N. The full InChI is InChI=1S/C13H16O/c1-9-7-13(6-5-11(3)14)8-10(2)12(9)4/h5-8,14H,3H2,1-2,4H3/b6-5+.
What are the key properties of (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol?
(3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol has a molecular weight of 188.27 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-(3,4,5-trimethylphenyl)buta-1,3-dien-2-ol is sourced from PubChem (CID 160558061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).