2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane

C12H22O — CID 91533356

IUPAC2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane
SMILESC=CCC1OC(C)(C)C1(C)C(C)C
InChIInChI=1S/C12H22O/c1-7-8-10-12(6,9(2)3)11(4,5)13-10/h7,9-10H,1,8H2,2-6H3
InChIKeyNHQCYPWSQKWHTQ-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.40
Rot. Bonds3

About 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane

2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane (PubChem CID 91533356) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane.

Molecular Properties

Compound Name2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane
PubChem CID91533356
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane
SMILESC=CCC1OC(C)(C)C1(C)C(C)C
InChIInChI=1S/C12H22O/c1-7-8-10-12(6,9(2)3)11(4,5)13-10/h7,9-10H,1,8H2,2-6H3
InChIKeyNHQCYPWSQKWHTQ-UHFFFAOYSA-N
XLogP3.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethyl-2-propan-2-yl-4-prop-2-enylbicyclo[1.1.0]butane
CID 91019597
(4R,5S)-4-ethenyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolane
CID 89411691
2,2-dimethyl-3-(3-methylpent-4-enyl)oxirane
CID 527249
2-[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]acetonitrile
CID 10867228
(3aR,6S,6aR)-2,2-dimethyl-5-prop-2-enyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 135242553
N-[(3,3-dimethyloxiran-2-yl)methyl]prop-2-en-1-amine
CID 45076235
2-methyl-3-prop-2-enyl-N-(1-trimethoxysilylpropyl)oxiran-2-amine
CID 140564249
(3aR,6R,7S,7aR)-2,2,7-trimethyl-6-prop-2-enyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 161144945
tert-butyl-[(2R)-2-[(4S,6S)-2,2-dimethyl-6-prop-2-enyl-1,3-dioxan-4-yl]propoxy]-dimethylsilane
CID 10404268
(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine
CID 146180433
(5R)-2,2,4,4-tetramethyl-5-[(3S)-3-methylpent-4-enyl]-1,3-dioxolane
CID 6941978
1,1-dimethyl-2-prop-2-enylcyclopropane
CID 534921

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane?
The IUPAC name of 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane (CID 91533356) is 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane.
What is the SMILES notation for 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane?
The canonical SMILES for 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane is C=CCC1OC(C)(C)C1(C)C(C)C.
What is the InChIKey of 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane?
The InChIKey is NHQCYPWSQKWHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-7-8-10-12(6,9(2)3)11(4,5)13-10/h7,9-10H,1,8H2,2-6H3.
What are the key properties of 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane?
2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane has a molecular weight of 182.31 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trimethyl-3-propan-2-yl-4-prop-2-enyloxetane is sourced from PubChem (CID 91533356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).