(E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid

C10H14O3 — CID 162787553

IUPAC(E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CC1CCC=CO1
InChIInChI=1S/C10H14O3/c1-8(7-10(11)12)6-9-4-2-3-5-13-9/h3,5,7,9H,2,4,6H2,1H3,(H,11,12)/b8-7+
InChIKeyZKZBVOPRWOMCOD-BQYQJAHWSA-N
MW182.22 g/mol
LogP2.10
Rot. Bonds3

About (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid

(E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid (PubChem CID 162787553) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid
PubChem CID162787553
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CC1CCC=CO1
InChIInChI=1S/C10H14O3/c1-8(7-10(11)12)6-9-4-2-3-5-13-9/h3,5,7,9H,2,4,6H2,1H3,(H,11,12)/b8-7+
InChIKeyZKZBVOPRWOMCOD-BQYQJAHWSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.10
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-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid (CID 162787553) is (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CC1CCC=CO1.
What is the InChIKey of (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid?
The InChIKey is ZKZBVOPRWOMCOD-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(7-10(11)12)6-9-4-2-3-5-13-9/h3,5,7,9H,2,4,6H2,1H3,(H,11,12)/b8-7+.
What are the key properties of (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid?
(E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid has a molecular weight of 182.22 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3,4-dihydro-2H-pyran-2-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 162787553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).