4-but-1-enyl-2-butoxyoxolane

C12H22O2 — CID 85238910

IUPAC4-but-1-enyl-2-butoxyoxolane
SMILESCCC=CC1COC(OCCCC)C1
InChIInChI=1S/C12H22O2/c1-3-5-7-11-9-12(14-10-11)13-8-6-4-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyNMDPHBSZZGGACF-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.13
Rot. Bonds6

About 4-but-1-enyl-2-butoxyoxolane

4-but-1-enyl-2-butoxyoxolane (PubChem CID 85238910) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-but-1-enyl-2-butoxyoxolane.

Molecular Properties

Compound Name4-but-1-enyl-2-butoxyoxolane
PubChem CID85238910
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-but-1-enyl-2-butoxyoxolane
SMILESCCC=CC1COC(OCCCC)C1
InChIInChI=1S/C12H22O2/c1-3-5-7-11-9-12(14-10-11)13-8-6-4-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3
InChIKeyNMDPHBSZZGGACF-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-2-butoxy-4-ethyloxolane
CID 131848104
(4R)-2-butoxy-4-methyloxolane
CID 11789482
(3R,4S,6R)-6-butoxyoxane-3,4-diol
CID 101388444
(2S,4R)-2-butoxy-4-butyloxolane
CID 11264119
2-butoxy-4-[(2E)-penta-2,4-dien-2-yl]oxolane
CID 11790491
(2S,5R)-2,5-dibutoxyoxane
CID 2311827
2,5-dibutoxymorpholine
CID 20511445
5-but-1-enyl-2-[2-(2-pentyl-1,3-dioxan-5-yl)ethyl]-1,3-dioxane
CID 57218555
2-butoxy-4-propan-2-ylideneoxolane
CID 11137807
1-[(E)-but-1-enyl]-4-[2-(4-pentoxycyclohexyl)ethyl]cyclohexane
CID 19380357
2-butoxy-4-methylideneoxolane
CID 86160912
2-[9-nonyl-10-octyl-19-(oxiran-2-yloxy)nonadecoxy]oxirane
CID 178065273

Frequently Asked Questions

What is the IUPAC name of 4-but-1-enyl-2-butoxyoxolane?
The IUPAC name of 4-but-1-enyl-2-butoxyoxolane (CID 85238910) is 4-but-1-enyl-2-butoxyoxolane.
What is the SMILES notation for 4-but-1-enyl-2-butoxyoxolane?
The canonical SMILES for 4-but-1-enyl-2-butoxyoxolane is CCC=CC1COC(OCCCC)C1.
What is the InChIKey of 4-but-1-enyl-2-butoxyoxolane?
The InChIKey is NMDPHBSZZGGACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-3-5-7-11-9-12(14-10-11)13-8-6-4-2/h5,7,11-12H,3-4,6,8-10H2,1-2H3.
What are the key properties of 4-but-1-enyl-2-butoxyoxolane?
4-but-1-enyl-2-butoxyoxolane has a molecular weight of 198.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-enyl-2-butoxyoxolane is sourced from PubChem (CID 85238910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).