1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol

C12H22O2 — CID 57097795

IUPAC1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol
SMILESC=C(C)C(C)C(O)OC=CC(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)10(3)11(13)14-8-7-12(4,5)6/h7-8,10-11,13H,1H2,2-6H3
InChIKeyGZFIMLGXRIRGIT-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.09
Rot. Bonds4

About 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol

1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol (PubChem CID 57097795) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol
PubChem CID57097795
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol
SMILESC=C(C)C(C)C(O)OC=CC(C)(C)C
InChIInChI=1S/C12H22O2/c1-9(2)10(3)11(13)14-8-7-12(4,5)6/h7-8,10-11,13H,1H2,2-6H3
InChIKeyGZFIMLGXRIRGIT-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2,3,7,7-tetramethylocta-1,5-diene
CID 54573409
(3R,4S)-2,3,4-trimethylhepta-1,6-diene
CID 144847395
(3R)-2-methylpenta-1,4-dien-3-ol
CID 102163423
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
(3S,4S)-2,4,5-trimethylhex-5-en-3-ol
CID 14979804
(3R,4S)-2,4,5-trimethylhex-5-en-3-ol
CID 14979803
ethane;1-ethenoxyethanol
CID 143819454
[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
CID 167420784
4-methoxy-2,3-dimethylpent-1-ene
CID 13025009
(4S)-2,3,4-trimethylhex-1-ene
CID 169204479
4-ethyl-2,3-dimethylhexa-1,5-diene
CID 54442334
(3S,4R)-2,2,4-trimethylhex-5-en-3-ol
CID 11182665

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol?
The IUPAC name of 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol (CID 57097795) is 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol.
What is the SMILES notation for 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol?
The canonical SMILES for 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol is C=C(C)C(C)C(O)OC=CC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol?
The InChIKey is GZFIMLGXRIRGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)10(3)11(13)14-8-7-12(4,5)6/h7-8,10-11,13H,1H2,2-6H3.
What are the key properties of 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol?
1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol has a molecular weight of 198.31 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbut-1-enoxy)-2,3-dimethylbut-3-en-1-ol is sourced from PubChem (CID 57097795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).