4-butoxy-3-methylbuta-1,2-diene

C9H16O — CID 13406603

IUPAC4-butoxy-3-methylbuta-1,2-diene
SMILESC=C=C(C)COCCCC
InChIInChI=1S/C9H16O/c1-4-6-7-10-8-9(3)5-2/h2,4,6-8H2,1,3H3
InChIKeyHHFKFTJTHWKZTD-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.53
Rot. Bonds5

About 4-butoxy-3-methylbuta-1,2-diene

4-butoxy-3-methylbuta-1,2-diene (PubChem CID 13406603) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 4-butoxy-3-methylbuta-1,2-diene.

Molecular Properties

Compound Name4-butoxy-3-methylbuta-1,2-diene
PubChem CID13406603
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name4-butoxy-3-methylbuta-1,2-diene
SMILESC=C=C(C)COCCCC
InChIInChI=1S/C9H16O/c1-4-6-7-10-8-9(3)5-2/h2,4,6-8H2,1,3H3
InChIKeyHHFKFTJTHWKZTD-UHFFFAOYSA-N
XLogP2.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Dimethallyl ether
CID 136448
Methallyl propyl ether
CID 521470
1,1-Dimethylethyl 2-methyl-2-propenyl ether
CID 12962883
2-Butene, 1-butoxy-3-methyl-
CID 551194
3-Ethoxy-2-methylpropene
CID 10909503
3-Butoxy-2-(butoxymethyl)-propene
CID 129659986
Butane, 1-[(2-methyl-2-propenyl)oxy]-
CID 545778
1,3-Diethoxy-2-methylenepropane
CID 546191
1-Fluoro-1-(2-methylprop-2-enoxy)butane
CID 87225072
1-Butoxy-2-methyl-2-butene (Z)-
CID 5366206
1-Butoxy-2-methyl-2-butene (E)-
CID 5366207
1-Butoxy-2-methylbut-2-ene
CID 551176

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methylbuta-1,2-diene?
The IUPAC name of 4-butoxy-3-methylbuta-1,2-diene (CID 13406603) is 4-butoxy-3-methylbuta-1,2-diene.
What is the SMILES notation for 4-butoxy-3-methylbuta-1,2-diene?
The canonical SMILES for 4-butoxy-3-methylbuta-1,2-diene is C=C=C(C)COCCCC.
What is the InChIKey of 4-butoxy-3-methylbuta-1,2-diene?
The InChIKey is HHFKFTJTHWKZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-4-6-7-10-8-9(3)5-2/h2,4,6-8H2,1,3H3.
What are the key properties of 4-butoxy-3-methylbuta-1,2-diene?
4-butoxy-3-methylbuta-1,2-diene has a molecular weight of 140.23 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methylbuta-1,2-diene is sourced from PubChem (CID 13406603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).