3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one

C14H19NO2 — CID 166472177

IUPAC3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
SMILESC=C/C(=C\c1oc(=O)n(C)c1/C=C\C)C(C)C
InChIInChI=1S/C14H19NO2/c1-6-8-12-13(17-14(16)15(12)5)9-11(7-2)10(3)4/h6-10H,2H2,1,3-5H3/b8-6-,11-9+
InChIKeyVBKDUFPMLJXGTN-ZOEDNYEGSA-N
MW233.31 g/mol
LogP3.24
Rot. Bonds4

About 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one

3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one (PubChem CID 166472177) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
PubChem CID166472177
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one
SMILESC=C/C(=C\c1oc(=O)n(C)c1/C=C\C)C(C)C
InChIInChI=1S/C14H19NO2/c1-6-8-12-13(17-14(16)15(12)5)9-11(7-2)10(3)4/h6-10H,2H2,1,3-5H3/b8-6-,11-9+
InChIKeyVBKDUFPMLJXGTN-ZOEDNYEGSA-N
XLogP3.24
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(3Z)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727156
(2,2-dimethyl-3H-cyclopenta[b]pyran-7-yl)-methylcarbamic acid
CID 70536174
3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 123382803
4-But-2-enylidene-3-methyl-5-(2-methylpentylidene)-1,3-oxazolidin-2-one
CID 123947762
ethane;5-ethyl-3-methyl-8H-cyclohepta[d][1,3]oxazol-2-one
CID 143342595
5-[(1Z,3Z)-3-ethylhexa-1,3-dienyl]-3-methyl-1,3-oxazol-2-one
CID 143344210
6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one
CID 143587682
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 143588694
3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
CID 143588735
ethane;3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143798284
3,6-dimethyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143839020
3-ethyl-6-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 145369363

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one?
The IUPAC name of 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one (CID 166472177) is 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one.
What is the SMILES notation for 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one?
The canonical SMILES for 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one is C=C/C(=C\c1oc(=O)n(C)c1/C=C\C)C(C)C.
What is the InChIKey of 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one?
The InChIKey is VBKDUFPMLJXGTN-ZOEDNYEGSA-N. The full InChI is InChI=1S/C14H19NO2/c1-6-8-12-13(17-14(16)15(12)5)9-11(7-2)10(3)4/h6-10H,2H2,1,3-5H3/b8-6-,11-9+.
What are the key properties of 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one?
3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one has a molecular weight of 233.31 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(1Z)-2-propan-2-ylbuta-1,3-dienyl]-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-one is sourced from PubChem (CID 166472177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).