5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine

C12H17NO — CID 152805425

IUPAC5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C)OCN(CC=C)C1
InChIInChI=1S/C12H17NO/c1-4-6-7-12-9-13(8-5-2)10-14-11(12)3/h4-7H,1-2,8-10H2,3H3/b7-6-
InChIKeySPJZASRCVVQOQP-SREVYHEPSA-N
MW191.27 g/mol
LogP2.48
Rot. Bonds4

About 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine

5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine (PubChem CID 152805425) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine
PubChem CID152805425
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine
SMILESC=C/C=C\C1=C(C)OCN(CC=C)C1
InChIInChI=1S/C12H17NO/c1-4-6-7-12-9-13(8-5-2)10-14-11(12)3/h4-7H,1-2,8-10H2,3H3/b7-6-
InChIKeySPJZASRCVVQOQP-SREVYHEPSA-N
XLogP2.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine with MolForge

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Related Compounds

2-Diethyl-amino-3-[(2-methyl)prop-1-en-1-yl]-6-methyl-4h-pyran
CID 13815686
N,N-diethyl-6-methyl-3-[(Z)-prop-1-enyl]-4H-pyran-2-amine
CID 134921126
(2E,4Z)-N-ethyl-4-methoxy-N,6,7-trimethylocta-2,4,6-trien-1-amine
CID 54571566
1-(2-methoxycyclohexa-1,5-dien-1-yl)-N,N-dimethylethanamine
CID 89688747
N-ethyl-N-(methoxymethyl)-2-methylidenepent-3-en-1-amine
CID 90742949
4-methoxy-N,3-dimethyl-N-penta-1,3-dien-2-ylpent-3-en-1-amine
CID 123491650
N-ethyl-5-methoxy-3-methylidene-N-propylhex-4-en-1-amine
CID 123623340
5-ethyl-1-[(2-methylpropan-2-yl)oxymethyl]-3,6-dihydro-2H-pyridine
CID 123964482
6-[(1Z)-buta-1,3-dienyl]-3-methyl-5-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 130413521
(1R)-N-butyl-N-[[(2E)-penta-2,4-dien-2-yl]oxymethyl]cyclohexa-2,4-dien-1-amine
CID 130442152
(6E)-6-ethylidene-5-methylidene-3-propyl-1,3-oxazinane
CID 132091953
3-Prop-2-enyl-2,4,7,8-tetrahydro-1,3-benzoxazine
CID 138646495

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine (CID 152805425) is 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine is C=C/C=C\C1=C(C)OCN(CC=C)C1.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine?
The InChIKey is SPJZASRCVVQOQP-SREVYHEPSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-6-7-12-9-13(8-5-2)10-14-11(12)3/h4-7H,1-2,8-10H2,3H3/b7-6-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine?
5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine has a molecular weight of 191.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-3-prop-2-enyl-2,4-dihydro-1,3-oxazine is sourced from PubChem (CID 152805425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).