(E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid

C9H14O3 — CID 18421371

IUPAC(E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid
SMILESC/C(=C\C1CCCCO1)C(=O)O
InChIInChI=1S/C9H14O3/c1-7(9(10)11)6-8-4-2-3-5-12-8/h6,8H,2-5H2,1H3,(H,10,11)/b7-6+
InChIKeyDDSVFXLIASXAKN-VOTSOKGWSA-N
MW170.21 g/mol
LogP1.59
Rot. Bonds2

About (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid

(E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid (PubChem CID 18421371) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid
PubChem CID18421371
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid
SMILESC/C(=C\C1CCCCO1)C(=O)O
InChIInChI=1S/C9H14O3/c1-7(9(10)11)6-8-4-2-3-5-12-8/h6,8H,2-5H2,1H3,(H,10,11)/b7-6+
InChIKeyDDSVFXLIASXAKN-VOTSOKGWSA-N
XLogP1.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid (CID 18421371) is (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid is C/C(=C\C1CCCCO1)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid?
The InChIKey is DDSVFXLIASXAKN-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(9(10)11)6-8-4-2-3-5-12-8/h6,8H,2-5H2,1H3,(H,10,11)/b7-6+.
What are the key properties of (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid?
(E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(oxan-2-yl)prop-2-enoic acid is sourced from PubChem (CID 18421371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).