2-(oxan-4-ylmethyl)prop-2-enoic acid

C9H14O3 — CID 117266880

IUPAC2-(oxan-4-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CCOCC1)C(=O)O
InChIInChI=1S/C9H14O3/c1-7(9(10)11)6-8-2-4-12-5-3-8/h8H,1-6H2,(H,10,11)
InChIKeySBDKMCYODLCPRO-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.44
Rot. Bonds3

About 2-(oxan-4-ylmethyl)prop-2-enoic acid

2-(oxan-4-ylmethyl)prop-2-enoic acid (PubChem CID 117266880) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)prop-2-enoic acid
PubChem CID117266880
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-(oxan-4-ylmethyl)prop-2-enoic acid
SMILESC=C(CC1CCOCC1)C(=O)O
InChIInChI=1S/C9H14O3/c1-7(9(10)11)6-8-2-4-12-5-3-8/h8H,1-6H2,(H,10,11)
InChIKeySBDKMCYODLCPRO-UHFFFAOYSA-N
XLogP1.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.44
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-Methyl-2,5-dimethylidenehexanedioic acid
CID 17776941
3-Ethyl-2-methylidenehexanoic acid
CID 17893371
3-Methyl-2-methylidenehexanoic acid
CID 21489746
4-Methyl-2-methylidenehexanoic acid
CID 21751460
6-Methoxy-2-methylidenehexanoic acid
CID 21922198
4-Ethyl-2-methylidenehexanoic acid
CID 21943800
6-Ethoxy-2-methylidenehexanoic acid
CID 22171790
6-Butoxy-2-methylidenehexanoic acid
CID 23064954
2-Methylidene-6-propoxyhexanoic acid
CID 54278794
5-Ethyl-3-methylideneoxan-2-one
CID 54304882
2-(Oxan-4-yl)prop-2-enoic acid
CID 66717552
2-Methylidene-3-(oxolan-3-yl)butanoic acid
CID 66718439

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)prop-2-enoic acid?
The IUPAC name of 2-(oxan-4-ylmethyl)prop-2-enoic acid (CID 117266880) is 2-(oxan-4-ylmethyl)prop-2-enoic acid.
What is the SMILES notation for 2-(oxan-4-ylmethyl)prop-2-enoic acid?
The canonical SMILES for 2-(oxan-4-ylmethyl)prop-2-enoic acid is C=C(CC1CCOCC1)C(=O)O.
What is the InChIKey of 2-(oxan-4-ylmethyl)prop-2-enoic acid?
The InChIKey is SBDKMCYODLCPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(9(10)11)6-8-2-4-12-5-3-8/h8H,1-6H2,(H,10,11).
What are the key properties of 2-(oxan-4-ylmethyl)prop-2-enoic acid?
2-(oxan-4-ylmethyl)prop-2-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)prop-2-enoic acid is sourced from PubChem (CID 117266880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).