(E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid

C11H18O3 — CID 66804287

IUPAC(E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid
SMILESCC(C)/C=C(/C(=O)O)C1CCOCC1
InChIInChI=1S/C11H18O3/c1-8(2)7-10(11(12)13)9-3-5-14-6-4-9/h7-9H,3-6H2,1-2H3,(H,12,13)/b10-7+
InChIKeySBUSAZXCLQTPNR-JXMROGBWSA-N
MW198.26 g/mol
LogP2.08
Rot. Bonds3

About (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid

(E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid (PubChem CID 66804287) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid
PubChem CID66804287
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid
SMILESCC(C)/C=C(/C(=O)O)C1CCOCC1
InChIInChI=1S/C11H18O3/c1-8(2)7-10(11(12)13)9-3-5-14-6-4-9/h7-9H,3-6H2,1-2H3,(H,12,13)/b10-7+
InChIKeySBUSAZXCLQTPNR-JXMROGBWSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.08
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)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid?
The IUPAC name of (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid (CID 66804287) is (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid?
The canonical SMILES for (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid is CC(C)/C=C(/C(=O)O)C1CCOCC1.
What is the InChIKey of (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid?
The InChIKey is SBUSAZXCLQTPNR-JXMROGBWSA-N. The full InChI is InChI=1S/C11H18O3/c1-8(2)7-10(11(12)13)9-3-5-14-6-4-9/h7-9H,3-6H2,1-2H3,(H,12,13)/b10-7+.
What are the key properties of (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid?
(E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid has a molecular weight of 198.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-2-(oxan-4-yl)pent-2-enoic acid is sourced from PubChem (CID 66804287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).