4-buta-1,3-dien-2-yloxybutyl acetate

C10H16O3 — CID 89122366

IUPAC4-buta-1,3-dien-2-yloxybutyl acetate
SMILESC=CC(=C)OCCCCOC(C)=O
InChIInChI=1S/C10H16O3/c1-4-9(2)12-7-5-6-8-13-10(3)11/h4H,1-2,5-8H2,3H3
InChIKeyPANVEOGSKKAQFS-UHFFFAOYSA-N
MW184.23 g/mol
LogP2.05
Rot. Bonds7

About 4-buta-1,3-dien-2-yloxybutyl acetate

4-buta-1,3-dien-2-yloxybutyl acetate (PubChem CID 89122366) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 4-buta-1,3-dien-2-yloxybutyl acetate.

Molecular Properties

Compound Name4-buta-1,3-dien-2-yloxybutyl acetate
PubChem CID89122366
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name4-buta-1,3-dien-2-yloxybutyl acetate
SMILESC=CC(=C)OCCCCOC(C)=O
InChIInChI=1S/C10H16O3/c1-4-9(2)12-7-5-6-8-13-10(3)11/h4H,1-2,5-8H2,3H3
InChIKeyPANVEOGSKKAQFS-UHFFFAOYSA-N
XLogP2.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-buta-1,3-dien-2-yloxydocosane
CID 166669930
hex-5-enyl acetate
CID 537536
11-acetyloxyundecyl acetate
CID 87784419
1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
CID 123616376
nonadec-18-enyl acetate
CID 87443633
pentadec-14-enyl acetate
CID 87443745
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
4-hydroxybutyl acetate;prop-2-enyl acetate
CID 88766466
2-buta-1,3-dien-2-yloxyethanol;2-hydroxyethyl 2-methylprop-2-enoate
CID 163613282
2-[5-buta-1,3-dien-2-yloxypentyl(carboxymethyl)amino]acetic acid
CID 142004831
20-acetyloxyicos-11-enyl acetate
CID 537116

Frequently Asked Questions

What is the IUPAC name of 4-buta-1,3-dien-2-yloxybutyl acetate?
The IUPAC name of 4-buta-1,3-dien-2-yloxybutyl acetate (CID 89122366) is 4-buta-1,3-dien-2-yloxybutyl acetate.
What is the SMILES notation for 4-buta-1,3-dien-2-yloxybutyl acetate?
The canonical SMILES for 4-buta-1,3-dien-2-yloxybutyl acetate is C=CC(=C)OCCCCOC(C)=O.
What is the InChIKey of 4-buta-1,3-dien-2-yloxybutyl acetate?
The InChIKey is PANVEOGSKKAQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-4-9(2)12-7-5-6-8-13-10(3)11/h4H,1-2,5-8H2,3H3.
What are the key properties of 4-buta-1,3-dien-2-yloxybutyl acetate?
4-buta-1,3-dien-2-yloxybutyl acetate has a molecular weight of 184.23 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dien-2-yloxybutyl acetate is sourced from PubChem (CID 89122366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).