4-prop-2-enoxybutan-2-yl acetate

C9H16O3 — CID 174472917

IUPAC4-prop-2-enoxybutan-2-yl acetate
SMILESC=CCOCCC(C)OC(C)=O
InChIInChI=1S/C9H16O3/c1-4-6-11-7-5-8(2)12-9(3)10/h4,8H,1,5-7H2,2-3H3
InChIKeyUYMFHPNHAPBZEK-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About 4-prop-2-enoxybutan-2-yl acetate

4-prop-2-enoxybutan-2-yl acetate (PubChem CID 174472917) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-prop-2-enoxybutan-2-yl acetate.

Molecular Properties

Compound Name4-prop-2-enoxybutan-2-yl acetate
PubChem CID174472917
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-prop-2-enoxybutan-2-yl acetate
SMILESC=CCOCCC(C)OC(C)=O
InChIInChI=1S/C9H16O3/c1-4-6-11-7-5-8(2)12-9(3)10/h4,8H,1,5-7H2,2-3H3
InChIKeyUYMFHPNHAPBZEK-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[1-[1-[1-[1-(1-prop-2-enoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl acetate
CID 525169
4-(2-methylidene-3-oxobutoxy)butan-2-yl acetate
CID 123495596
[(2R)-pent-4-en-2-yl] acetate
CID 11040717
[(2R,6R)-6-acetyloxyheptan-2-yl] acetate
CID 100950858
ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
CID 174750448
2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]ethyl acetate
CID 525183
3,5-dimethyl-1,7-bis(prop-2-enoxy)heptan-4-ol
CID 166514996
2-(2-prop-2-enoxyethoxy)ethyl acetate
CID 525147
azane;pentan-2-yl acetate
CID 174372937
[(2R)-4-[(2R)-2-acetamido-3-[2-isocyanatoethoxy(prop-2-enoxy)phosphoryl]oxypropoxy]butan-2-yl] acetate
CID 59968139
(1-prop-2-enoxy-3-sulfanylpropan-2-yl) acetate
CID 122381488
[(2R,5S)-5-acetyloxyhexan-2-yl] 2,2,2-trideuterioacetate
CID 11769646

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-enoxybutan-2-yl acetate?
The IUPAC name of 4-prop-2-enoxybutan-2-yl acetate (CID 174472917) is 4-prop-2-enoxybutan-2-yl acetate.
What is the SMILES notation for 4-prop-2-enoxybutan-2-yl acetate?
The canonical SMILES for 4-prop-2-enoxybutan-2-yl acetate is C=CCOCCC(C)OC(C)=O.
What is the InChIKey of 4-prop-2-enoxybutan-2-yl acetate?
The InChIKey is UYMFHPNHAPBZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-6-11-7-5-8(2)12-9(3)10/h4,8H,1,5-7H2,2-3H3.
What are the key properties of 4-prop-2-enoxybutan-2-yl acetate?
4-prop-2-enoxybutan-2-yl acetate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enoxybutan-2-yl acetate is sourced from PubChem (CID 174472917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).