3,3-diethoxyprop-1-ene;prop-2-enoic acid

C10H18O4 — CID 158513220

IUPAC3,3-diethoxyprop-1-ene;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(OCC)OCC
InChIInChI=1S/C7H14O2.C3H4O2/c1-4-7(8-5-2)9-6-3;1-2-3(4)5/h4,7H,1,5-6H2,2-3H3;2H,1H2,(H,4,5)
InChIKeyHLHVCCRWRZJHQL-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.83
Rot. Bonds6

About 3,3-diethoxyprop-1-ene;prop-2-enoic acid

3,3-diethoxyprop-1-ene;prop-2-enoic acid (PubChem CID 158513220) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3,3-diethoxyprop-1-ene;prop-2-enoic acid.

Molecular Properties

Compound Name3,3-diethoxyprop-1-ene;prop-2-enoic acid
PubChem CID158513220
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3,3-diethoxyprop-1-ene;prop-2-enoic acid
SMILESC=CC(=O)O.C=CC(OCC)OCC
InChIInChI=1S/C7H14O2.C3H4O2/c1-4-7(8-5-2)9-6-3;1-2-3(4)5/h4,7H,1,5-6H2,2-3H3;2H,1H2,(H,4,5)
InChIKeyHLHVCCRWRZJHQL-UHFFFAOYSA-N
XLogP1.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethanol;prop-2-enoic acid
CID 159350313
ethyl acetate;prop-2-enoic acid
CID 87362107
methoxymethane;prop-2-enoic acid
CID 22665045
azane;ethyl carbamate;prop-2-enoic acid
CID 172762605
diethoxy(dimethyl)silane;prop-2-enoic acid
CID 87574269
2-ethoxyethyl 2-ethoxybutanoate;prop-2-enoic acid
CID 88671887
methanol;prop-2-enoic acid
CID 159043362
propan-1-ol;tetrakis(prop-2-enoic acid)
CID 158521080
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
1-ethoxyprop-2-enyl(ethyl)carbamic acid
CID 87887808
1-ethoxy-2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethanol;prop-2-enoic acid
CID 88779964
2-ethoxybut-3-enoate
CID 22378460

Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxyprop-1-ene;prop-2-enoic acid?
The IUPAC name of 3,3-diethoxyprop-1-ene;prop-2-enoic acid (CID 158513220) is 3,3-diethoxyprop-1-ene;prop-2-enoic acid.
What is the SMILES notation for 3,3-diethoxyprop-1-ene;prop-2-enoic acid?
The canonical SMILES for 3,3-diethoxyprop-1-ene;prop-2-enoic acid is C=CC(=O)O.C=CC(OCC)OCC.
What is the InChIKey of 3,3-diethoxyprop-1-ene;prop-2-enoic acid?
The InChIKey is HLHVCCRWRZJHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C3H4O2/c1-4-7(8-5-2)9-6-3;1-2-3(4)5/h4,7H,1,5-6H2,2-3H3;2H,1H2,(H,4,5).
What are the key properties of 3,3-diethoxyprop-1-ene;prop-2-enoic acid?
3,3-diethoxyprop-1-ene;prop-2-enoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxyprop-1-ene;prop-2-enoic acid is sourced from PubChem (CID 158513220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).