1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol

C12H22O3 — CID 116754270

IUPAC1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)C1(OCC)CCOCC1
InChIInChI=1S/C12H22O3/c1-4-15-12(5-7-14-8-6-12)11(13)9-10(2)3/h11,13H,2,4-9H2,1,3H3
InChIKeyBFAOFCOFKLDBCQ-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.90
Rot. Bonds5

About 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol

1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol (PubChem CID 116754270) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol.

Molecular Properties

Compound Name1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol
PubChem CID116754270
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol
SMILESC=C(C)CC(O)C1(OCC)CCOCC1
InChIInChI=1S/C12H22O3/c1-4-15-12(5-7-14-8-6-12)11(13)9-10(2)3/h11,13H,2,4-9H2,1,3H3
InChIKeyBFAOFCOFKLDBCQ-UHFFFAOYSA-N
XLogP1.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.90
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

(2S,3R,5R)-5-methyl-2-(3-methylbut-3-enyl)-5-propyloxolan-3-ol
CID 16726133
[(4R,5R,6S)-2,2,5-trimethyl-6-[(2S)-3-methylbut-3-en-2-yl]-1,3-dioxan-4-yl]methanol
CID 51002643
2-(Hydroxymethyl)-6-isopropenyl-3-methyl-tetrahydropyran-3-ol
CID 129854040
(3R)-5-methylidene-2,2-bis(prop-2-enyl)oxan-3-ol
CID 135057059
(2S)-2-methoxy-2-[(2S,3S,4S,6S)-3-methoxy-4-methyl-6-prop-2-enyloxan-2-yl]ethanol
CID 168305397
(1-Methoxy-4-methylidenecyclohexyl)methanol
CID 10797007
(2R,3S,6S)-4-methylidene-2,6-dipropyloxan-3-ol
CID 101185874
3-(3-Methylidenepentyl)oxan-3-ol
CID 13237155
(2R,4S,5R)-5-but-2-enyl-2-methyloxane-3,3,4,5-tetrol
CID 57183077
(3R,4R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol
CID 58461006
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol
CID 67433476
(2R,3S,4R,5R)-2-(hydroxymethyl)-6-(2-hydroxy-2-methylpent-4-enyl)oxane-3,4,5-triol
CID 67433807

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol?
The IUPAC name of 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol (CID 116754270) is 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol.
What is the SMILES notation for 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol?
The canonical SMILES for 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol is C=C(C)CC(O)C1(OCC)CCOCC1.
What is the InChIKey of 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol?
The InChIKey is BFAOFCOFKLDBCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-4-15-12(5-7-14-8-6-12)11(13)9-10(2)3/h11,13H,2,4-9H2,1,3H3.
What are the key properties of 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol?
1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol has a molecular weight of 214.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyoxan-4-yl)-3-methylbut-3-en-1-ol is sourced from PubChem (CID 116754270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).