(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate

C13H18O4 — CID 173366431

IUPAC(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OC(=O)C(C)=CCCO
InChIInChI=1S/C13H18O4/c1-4-5-7-10(2)12(15)17-13(16)11(3)8-6-9-14/h4,7-8,14H,1,5-6,9H2,2-3H3
InChIKeyQYMQXDLJCWJELK-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.91
Rot. Bonds6

About (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate

(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate (PubChem CID 173366431) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate.

Molecular Properties

Compound Name(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
PubChem CID173366431
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate
SMILESC=CCC=C(C)C(=O)OC(=O)C(C)=CCCO
InChIInChI=1S/C13H18O4/c1-4-5-7-10(2)12(15)17-13(16)11(3)8-6-9-14/h4,7-8,14H,1,5-6,9H2,2-3H3
InChIKeyQYMQXDLJCWJELK-UHFFFAOYSA-N
XLogP1.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methylpent-2-enoyl 2-methylhexa-2,5-dienoate
CID 173326603
2-hydroxyethyl 2-methylhexa-2,5-dienoate
CID 57086729
sulfo (2E)-2-methylhexa-2,5-dienoate
CID 87576331
cyano 2-methylhexa-2,5-dienoate
CID 173149992
cyano (2E)-2-methylhexa-2,5-dienoate
CID 87743267
2-methylpentadec-2-enoyl 2-methylhenicos-2-enoate
CID 173367068
N-hydroxy-2-methylhexa-2,5-dienamide
CID 173014431
(4E)-4-methylnona-4,8-dien-3-one
CID 20501818
2-(diethylamino)ethyl 2-methylhexa-2,5-dienoate
CID 173337637
trichloromethyl 5-hydroxy-2-methylpent-2-enoate
CID 57306642
phosphono (E)-5-hydroxy-2-methylpent-2-enoate
CID 87164753
2-methylbut-2-enoyl 2-methylhept-2-enoate
CID 173170263

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate?
The IUPAC name of (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate (CID 173366431) is (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate.
What is the SMILES notation for (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate?
The canonical SMILES for (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate is C=CCC=C(C)C(=O)OC(=O)C(C)=CCCO.
What is the InChIKey of (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate?
The InChIKey is QYMQXDLJCWJELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-5-7-10(2)12(15)17-13(16)11(3)8-6-9-14/h4,7-8,14H,1,5-6,9H2,2-3H3.
What are the key properties of (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate?
(5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate has a molecular weight of 238.28 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2-methylpent-2-enoyl) 2-methylhexa-2,5-dienoate is sourced from PubChem (CID 173366431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).