1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol

C19H38O6 — CID 88617273

IUPAC1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
SMILESCC(C)=CCCC(C)=CC=O.CCOC(C)OCC.OCC(O)CO
InChIInChI=1S/C10H16O.C6H14O2.C3H8O3/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;4-1-3(6)2-5/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-6H,1-2H2
InChIKeyITMJNEZUCSZFKW-UHFFFAOYSA-N
MW362.51 g/mol
LogP2.62
Rot. Bonds10

About 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol

1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol (PubChem CID 88617273) has the molecular formula C19H38O6 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol.

Molecular Properties

Compound Name1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
PubChem CID88617273
Molecular FormulaC19H38O6
Molecular Weight362.51 g/mol
Exact Mass362.27
IUPAC Name1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol
SMILESCC(C)=CCCC(C)=CC=O.CCOC(C)OCC.OCC(O)CO
InChIInChI=1S/C10H16O.C6H14O2.C3H8O3/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;4-1-3(6)2-5/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-6H,1-2H2
InChIKeyITMJNEZUCSZFKW-UHFFFAOYSA-N
XLogP2.62
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

3,7-dimethylocta-2,6-dienal
CID 8843
butane;butane-2,3-dione;1,1-diethoxyethane;(2Z)-3,7-dimethylocta-2,6-dienal;3-methylbutyl acetate
CID 173288513
5-ethoxy-3,7,11-trimethyldodeca-2,6,10-trienal
CID 71324889
CID 175955047
CID 175955047
butan-1-ol;3,7-dimethylocta-2,6-dienal
CID 175220199
1,1-diethoxyethane;methane;propane-1,2,3-triol
CID 90107522
1-ethoxy-1-(1-ethoxyethoxy)ethane;3,7,11-trimethyldodeca-2,6,10-trien-1-ol
CID 173348329
(2E)-3,7-dimethylocta-2,6-dienal;prop-2-enal
CID 87385613
3,7-dimethylocta-2,6-dienal;thiourea
CID 175295951
13-ethoxy-12-(2-ethoxy-4,8,12-trimethyl-14-oxotetradeca-4,8,12-trien-3-yl)oxy-3,7,11-trimethyltetradeca-2,6,10-trienal
CID 173348551
acetaldehyde;1,1-diethoxyethane;propane-1,2-diol
CID 87169922
(5Z)-1,1-diethoxy-6,10-dimethylundeca-5,9-dien-2-one
CID 13291922

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol?
The IUPAC name of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol (CID 88617273) is 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol.
What is the SMILES notation for 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol?
The canonical SMILES for 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol is CC(C)=CCCC(C)=CC=O.CCOC(C)OCC.OCC(O)CO.
What is the InChIKey of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol?
The InChIKey is ITMJNEZUCSZFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C6H14O2.C3H8O3/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;4-1-3(6)2-5/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-6H,1-2H2.
What are the key properties of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol?
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol has a molecular weight of 362.51 g/mol, XLogP of 2.62, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;propane-1,2,3-triol is sourced from PubChem (CID 88617273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).