2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C10H13NO3 — CID 67939249

IUPAC2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESC=CCC(=C)C1OC(C)=NC1C(=O)O
InChIInChI=1S/C10H13NO3/c1-4-5-6(2)9-8(10(12)13)11-7(3)14-9/h4,8-9H,1-2,5H2,3H3,(H,12,13)
InChIKeyQNKWEBLWZVAPTM-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.39
Rot. Bonds4

About 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid

2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 67939249) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID67939249
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESC=CCC(=C)C1OC(C)=NC1C(=O)O
InChIInChI=1S/C10H13NO3/c1-4-5-6(2)9-8(10(12)13)11-7(3)14-9/h4,8-9H,1-2,5H2,3H3,(H,12,13)
InChIKeyQNKWEBLWZVAPTM-UHFFFAOYSA-N
XLogP1.39
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate
CID 87789492
acetic acid;2-ethylidenepent-4-en-1-ol
CID 71397041
1-[(4S,5S)-2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl]ethanone
CID 23260942
1-[(4R,5R)-2,4-dimethyl-4,5-dihydro-1,3-oxazol-5-yl]ethanone
CID 13024410
1-(2,5-dimethyl-4,5-dihydro-1,3-oxazol-4-yl)ethanone
CID 89210517
(2S,3S,4R,5R,6S)-6-[(3aR,5R,6S,7aR)-6-hydroxy-5-(hydroxymethyl)-2-methyl-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-7-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 101412977
ethene;2-methylidenepent-4-enoic acid
CID 174232070
carbonic acid;4-methylidenehepta-1,6-diene
CID 88505176
1-(3-methyloxiran-2-yl)but-3-en-1-one
CID 45120318
(213C)pent-4-en-2-one
CID 173180315
1-(2-methyl-1,3-oxazol-4-yl)but-3-en-1-one
CID 130517553
but-3-enoic acid;trimethylsilyl but-3-enoate
CID 159552551

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 67939249) is 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is C=CCC(=C)C1OC(C)=NC1C(=O)O.
What is the InChIKey of 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is QNKWEBLWZVAPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-4-5-6(2)9-8(10(12)13)11-7(3)14-9/h4,8-9H,1-2,5H2,3H3,(H,12,13).
What are the key properties of 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-penta-1,4-dien-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 67939249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).