(2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol

C13H17NO2 — CID 25154887

IUPAC(2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol
SMILESCc1cccnc1/C=C/C=C/[C@H](O)[C@@H](C)O
InChIInChI=1S/C13H17NO2/c1-10-6-5-9-14-12(10)7-3-4-8-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,8-4+/t11-,13+/m1/s1
InChIKeyBTUAGFOIXNSRQC-ZCKJOQFBSA-N
MW219.28 g/mol
LogP1.70
Rot. Bonds4

About (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol

(2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol (PubChem CID 25154887) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol.

Molecular Properties

Compound Name(2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol
PubChem CID25154887
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol
SMILESCc1cccnc1/C=C/C=C/[C@H](O)[C@@H](C)O
InChIInChI=1S/C13H17NO2/c1-10-6-5-9-14-12(10)7-3-4-8-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,8-4+/t11-,13+/m1/s1
InChIKeyBTUAGFOIXNSRQC-ZCKJOQFBSA-N
XLogP1.70
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,6-tetrakis[2-(3-methyl-2-pyridinyl)ethenyl]pyrazine
CID 54468117
3-(3-methyl-2-pyridinyl)prop-2-en-1-amine
CID 169463131
(E)-3-(3-methyl-2-pyridinyl)prop-2-enamide
CID 55267603
3-methyl-2-[(Z)-4-methyl-3-propan-2-ylidenehex-1-enyl]pyridine
CID 170285404
N-[(3-methyl-2-pyridinyl)methylidene]hydroxylamine
CID 137218431
methyl 4-(3-methyl-2-pyridinyl)but-3-enoate
CID 170500371
N,3-dimethylpyridin-2-amine;4-(1-hydroxyethyl)phenol
CID 143134001
2-bromo-1-(3-methyl-2-pyridinyl)propan-1-one
CID 71428247
(1R)-1-[2-(2-methylphenyl)sulfanyl-3-pyridinyl]ethanol
CID 114057152
2-methyl-1-(3-methyl-2-pyridinyl)prop-2-en-1-ol
CID 105110557
(4E,6E)-nona-4,6,8-triene-2,3-diol
CID 15336475
2-[(1R)-1-bromoethyl]-3-methylpyridine
CID 124561597

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
The IUPAC name of (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol (CID 25154887) is (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol.
What is the SMILES notation for (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
The canonical SMILES for (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol is Cc1cccnc1/C=C/C=C/[C@H](O)[C@@H](C)O.
What is the InChIKey of (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
The InChIKey is BTUAGFOIXNSRQC-ZCKJOQFBSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-6-5-9-14-12(10)7-3-4-8-13(16)11(2)15/h3-9,11,13,15-16H,1-2H3/b7-3+,8-4+/t11-,13+/m1/s1.
What are the key properties of (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol?
(2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol has a molecular weight of 219.28 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4E,6E)-7-(3-methyl-2-pyridinyl)hepta-4,6-diene-2,3-diol is sourced from PubChem (CID 25154887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).