4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid

C10H12O5 — CID 87902369

IUPAC4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid
SMILESC=CC(O)OC(=O)C(=C)C=C(C)C(=O)O
InChIInChI=1S/C10H12O5/c1-4-8(11)15-10(14)7(3)5-6(2)9(12)13/h4-5,8,11H,1,3H2,2H3,(H,12,13)
InChIKeyYHRLVERGUNZGTE-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.62
Rot. Bonds5

About 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid

4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid (PubChem CID 87902369) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid
PubChem CID87902369
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid
SMILESC=CC(O)OC(=O)C(=C)C=C(C)C(=O)O
InChIInChI=1S/C10H12O5/c1-4-8(11)15-10(14)7(3)5-6(2)9(12)13/h4-5,8,11H,1,3H2,2H3,(H,12,13)
InChIKeyYHRLVERGUNZGTE-UHFFFAOYSA-N
XLogP0.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-hydroxyprop-2-enyl hydrogen carbonate
CID 87136419
ethyl prop-2-enoate;2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]penta-2,4-dienoic acid
CID 87068670
bis(2-hydroxypropyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067128
bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
CID 87098165
4-(9H-fluoren-9-yloxycarbonyl)-2-methylpenta-2,4-dienoic acid
CID 175370166
4-(3-hydroxypropoxycarbonyl)-2-methylpenta-2,4-dienoic acid;methyl 2-methylprop-2-enoate
CID 88625821
2-methyl-4-(oxan-2-yloxycarbonyl)penta-2,4-dienoic acid
CID 131986537
4-butoxycarbonyl-2-methylpenta-2,4-dienoic acid;prop-2-enoic acid;styrene
CID 87703422
1-O-(1-hydroxyethyl) 5-O-(2-methoxyethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 165175582
trimethyl-[1-(2-methylprop-2-enoyloxy)prop-2-enyl]azanium
CID 87588648
but-3-en-2-yl 2-methylprop-2-enoate;carbonic acid
CID 175587057
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid?
The IUPAC name of 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid (CID 87902369) is 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid?
The canonical SMILES for 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid is C=CC(O)OC(=O)C(=C)C=C(C)C(=O)O.
What is the InChIKey of 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid?
The InChIKey is YHRLVERGUNZGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-8(11)15-10(14)7(3)5-6(2)9(12)13/h4-5,8,11H,1,3H2,2H3,(H,12,13).
What are the key properties of 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid?
4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyprop-2-enoxycarbonyl)-2-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 87902369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).