(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid

C16H21NO3 — CID 82929379

IUPAC(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
SMILESCc1ccc(OC2CCCCCC2)c(/C=C/C(=O)O)n1
InChIInChI=1S/C16H21NO3/c1-12-8-10-15(14(17-12)9-11-16(18)19)20-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,18,19)/b11-9+
InChIKeyNZCGGNXWOKBUFZ-PKNBQFBNSA-N
MW275.35 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid

(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid (PubChem CID 82929379) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
PubChem CID82929379
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
SMILESCc1ccc(OC2CCCCCC2)c(/C=C/C(=O)O)n1
InChIInChI=1S/C16H21NO3/c1-12-8-10-15(14(17-12)9-11-16(18)19)20-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,18,19)/b11-9+
InChIKeyNZCGGNXWOKBUFZ-PKNBQFBNSA-N
XLogP3.59
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid
CID 79169558
(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
CID 82929173
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
3-(3-ethylcyclohexyl)oxy-6-methylpyridine-2-carbaldehyde
CID 79157029
3-[[2-(2-carboxyethenyl)-6-methyl-3-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 79621088
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
3-[6-methyl-3-[2-(methylamino)-2-oxoethoxy]-2-pyridinyl]prop-2-enoic acid
CID 79169478
3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608
(E)-3-(2-chloro-6-cycloheptyloxyphenyl)prop-2-enoic acid
CID 82928444
(E)-3-[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]prop-2-enoic acid
CID 115514451
3-[3-(4-methoxy-4-oxobutoxy)-6-methyl-2-pyridinyl]prop-2-enoic acid
CID 79169712

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid (CID 82929379) is (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid is Cc1ccc(OC2CCCCCC2)c(/C=C/C(=O)O)n1.
What is the InChIKey of (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
The InChIKey is NZCGGNXWOKBUFZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-8-10-15(14(17-12)9-11-16(18)19)20-13-6-4-2-3-5-7-13/h8-11,13H,2-7H2,1H3,(H,18,19)/b11-9+.
What are the key properties of (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid?
(E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid has a molecular weight of 275.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-cycloheptyloxy-6-methyl-2-pyridinyl)prop-2-enoic acid is sourced from PubChem (CID 82929379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).