1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol

C18H36O5 — CID 87170012

IUPAC1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol
SMILESCC(C)=CCCC(C)=CC=O.CCOC(C)OCC.OCCO
InChIInChI=1S/C10H16O.C6H14O2.C2H6O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;3-1-2-4/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H,1-2H2
InChIKeyBFDUTFAROUMXHF-UHFFFAOYSA-N
MW332.48 g/mol
LogP3.25
Rot. Bonds9

About 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol

1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol (PubChem CID 87170012) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol.

Molecular Properties

Compound Name1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol
PubChem CID87170012
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol
SMILESCC(C)=CCCC(C)=CC=O.CCOC(C)OCC.OCCO
InChIInChI=1S/C10H16O.C6H14O2.C2H6O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;3-1-2-4/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H,1-2H2
InChIKeyBFDUTFAROUMXHF-UHFFFAOYSA-N
XLogP3.25
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 53.25
H-Bond Donors ≤ 52
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol?
The IUPAC name of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol (CID 87170012) is 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol.
What is the SMILES notation for 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol?
The canonical SMILES for 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol is CC(C)=CCCC(C)=CC=O.CCOC(C)OCC.OCCO.
What is the InChIKey of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol?
The InChIKey is BFDUTFAROUMXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O.C6H14O2.C2H6O2/c1-9(2)5-4-6-10(3)7-8-11;1-4-7-6(3)8-5-2;3-1-2-4/h5,7-8H,4,6H2,1-3H3;6H,4-5H2,1-3H3;3-4H,1-2H2.
What are the key properties of 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol?
1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol has a molecular weight of 332.48 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyethane;3,7-dimethylocta-2,6-dienal;ethane-1,2-diol is sourced from PubChem (CID 87170012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).