3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid

C17H22O3 — CID 76908802

IUPAC3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COC2CCCCCC2)cc1
InChIInChI=1S/C17H22O3/c18-17(19)12-11-14-7-9-15(10-8-14)13-20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,18,19)
InChIKeyOJAPRODYINBQKO-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.02
Rot. Bonds5

About 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid

3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid (PubChem CID 76908802) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
PubChem CID76908802
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(COC2CCCCCC2)cc1
InChIInChI=1S/C17H22O3/c18-17(19)12-11-14-7-9-15(10-8-14)13-20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,18,19)
InChIKeyOJAPRODYINBQKO-UHFFFAOYSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(cyclohexyloxymethyl)-4-methoxyphenyl]prop-2-enoic acid
CID 76908216
(E)-3-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912098
4-(cyclohexyloxymethyl)benzenethiol
CID 91656879
[4-(cycloheptyloxymethyl)phenyl]methanamine
CID 61069356
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
2-[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]guanidine
CID 168590874
azane;cyclopentyloxymethylbenzene
CID 69411306
(E)-3-[4-[[2-(hydroxymethyl)azepan-1-yl]methyl]phenyl]prop-2-enoic acid
CID 116637205
(E)-3-[4-[(cyclobutylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 116658869
(E)-3-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]prop-2-enoic acid
CID 115561317
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid (CID 76908802) is 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(COC2CCCCCC2)cc1.
What is the InChIKey of 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid?
The InChIKey is OJAPRODYINBQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-17(19)12-11-14-7-9-15(10-8-14)13-20-16-5-3-1-2-4-6-16/h7-12,16H,1-6,13H2,(H,18,19).
What are the key properties of 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid?
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76908802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).