1,1-dimethoxypropyl but-2-enoate

C9H16O4 — CID 173408111

IUPAC1,1-dimethoxypropyl but-2-enoate
SMILESCC=CC(=O)OC(CC)(OC)OC
InChIInChI=1S/C9H16O4/c1-5-7-8(10)13-9(6-2,11-3)12-4/h5,7H,6H2,1-4H3
InChIKeyWVNPCADBCBTBND-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.46
Rot. Bonds5

About 1,1-dimethoxypropyl but-2-enoate

1,1-dimethoxypropyl but-2-enoate (PubChem CID 173408111) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1,1-dimethoxypropyl but-2-enoate.

Molecular Properties

Compound Name1,1-dimethoxypropyl but-2-enoate
PubChem CID173408111
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1,1-dimethoxypropyl but-2-enoate
SMILESCC=CC(=O)OC(CC)(OC)OC
InChIInChI=1S/C9H16O4/c1-5-7-8(10)13-9(6-2,11-3)12-4/h5,7H,6H2,1-4H3
InChIKeyWVNPCADBCBTBND-UHFFFAOYSA-N
XLogP1.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1-dimethoxypropyl hydrogen carbonate
CID 175172904
2,3,3-trimethylhexan-2-yl (E)-but-2-enoate
CID 155110000
butan-2-yl 2-but-2-enoyloxy-2-methylpropanoate
CID 166141613
1,1,2,2,2-pentachloroethyl (E)-but-2-enoate
CID 174296915
(3-ethyl-1-phosphonooxypentan-3-yl) but-2-enoate
CID 141128062
methyl but-2-enoate;hydrochloride
CID 174681562
ethyl (E)-but-2-enoate;methanamine
CID 88817268
(3-methoxy-3-methylbutyl) but-2-enoate
CID 161484062
3-methylpentan-2-yl but-2-enoate
CID 86762558
hepta-2,5-dien-4-one
CID 54179619
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
bis(1-methoxy-1-propoxypropyl) carbonate
CID 88525721

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxypropyl but-2-enoate?
The IUPAC name of 1,1-dimethoxypropyl but-2-enoate (CID 173408111) is 1,1-dimethoxypropyl but-2-enoate.
What is the SMILES notation for 1,1-dimethoxypropyl but-2-enoate?
The canonical SMILES for 1,1-dimethoxypropyl but-2-enoate is CC=CC(=O)OC(CC)(OC)OC.
What is the InChIKey of 1,1-dimethoxypropyl but-2-enoate?
The InChIKey is WVNPCADBCBTBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-5-7-8(10)13-9(6-2,11-3)12-4/h5,7H,6H2,1-4H3.
What are the key properties of 1,1-dimethoxypropyl but-2-enoate?
1,1-dimethoxypropyl but-2-enoate has a molecular weight of 188.22 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxypropyl but-2-enoate is sourced from PubChem (CID 173408111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).