(1-acetyloxy-2-formylbutyl) acetate

C9H14O5 — CID 87820245

IUPAC(1-acetyloxy-2-formylbutyl) acetate
SMILESCCC(C=O)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O5/c1-4-8(5-10)9(13-6(2)11)14-7(3)12/h5,8-9H,4H2,1-3H3
InChIKeyRMGHITGECJLFGE-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.66
Rot. Bonds5

About (1-acetyloxy-2-formylbutyl) acetate

(1-acetyloxy-2-formylbutyl) acetate (PubChem CID 87820245) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is (1-acetyloxy-2-formylbutyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-formylbutyl) acetate
PubChem CID87820245
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name(1-acetyloxy-2-formylbutyl) acetate
SMILESCCC(C=O)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C9H14O5/c1-4-8(5-10)9(13-6(2)11)14-7(3)12/h5,8-9H,4H2,1-3H3
InChIKeyRMGHITGECJLFGE-UHFFFAOYSA-N
XLogP0.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
CID 57293640
3-formylheptan-4-yl butanoate
CID 173379831
1-silylpropyl acetate
CID 173180610
1-hydroxypropyl acetate
CID 21275092
[(3S)-2-methylpent-1-en-3-yl] acetate
CID 129390449
diethyl 3-(1-oxobutan-2-yl)pentanedioate
CID 11172937
[(2S)-1-chloro-3-oxopropan-2-yl] acetate
CID 87405340
[(3R)-pent-1-en-3-yl] acetate
CID 92859949
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
(313C)heptan-4-yl acetate
CID 117065532
1-methoxypropyl acetate;pentan-3-one
CID 87792857
propane;propan-2-yl acetate
CID 23325886

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-formylbutyl) acetate?
The IUPAC name of (1-acetyloxy-2-formylbutyl) acetate (CID 87820245) is (1-acetyloxy-2-formylbutyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-formylbutyl) acetate?
The canonical SMILES for (1-acetyloxy-2-formylbutyl) acetate is CCC(C=O)C(OC(C)=O)OC(C)=O.
What is the InChIKey of (1-acetyloxy-2-formylbutyl) acetate?
The InChIKey is RMGHITGECJLFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-4-8(5-10)9(13-6(2)11)14-7(3)12/h5,8-9H,4H2,1-3H3.
What are the key properties of (1-acetyloxy-2-formylbutyl) acetate?
(1-acetyloxy-2-formylbutyl) acetate has a molecular weight of 202.21 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-formylbutyl) acetate is sourced from PubChem (CID 87820245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).