4-(1-ethoxyethoxy)-2-methylidenebutanal

C9H16O3 — CID 11401029

IUPAC4-(1-ethoxyethoxy)-2-methylidenebutanal
SMILESC=C(C=O)CCOC(C)OCC
InChIInChI=1S/C9H16O3/c1-4-11-9(3)12-6-5-8(2)7-10/h7,9H,2,4-6H2,1,3H3
InChIKeyFBMAUSNRWVRJJN-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds7

About 4-(1-ethoxyethoxy)-2-methylidenebutanal

4-(1-ethoxyethoxy)-2-methylidenebutanal (PubChem CID 11401029) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-(1-ethoxyethoxy)-2-methylidenebutanal.

Molecular Properties

Compound Name4-(1-ethoxyethoxy)-2-methylidenebutanal
PubChem CID11401029
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-(1-ethoxyethoxy)-2-methylidenebutanal
SMILESC=C(C=O)CCOC(C)OCC
InChIInChI=1S/C9H16O3/c1-4-11-9(3)12-6-5-8(2)7-10/h7,9H,2,4-6H2,1,3H3
InChIKeyFBMAUSNRWVRJJN-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-Butoxy-2,3-dihydrofuran-4-carbaldehyde
CID 91328062
5,5-Diethoxy-3-methylidenepentan-2-one
CID 10943184
4-Butoxy-2-methylidenebutanal
CID 21433002
1,1-Diethoxyethane;2-methylprop-2-enal
CID 87983040
1,1-Diethoxyethane;3-methylbut-3-enal
CID 88626858
4-(Methoxymethoxy)-2-methylidenebutanal
CID 13704059
5,5-Diethoxy-2-methylidenepentanal
CID 14904312
2-(1,3-Dioxolan-2-ylmethyl)prop-2-enal
CID 91619183
4,4-Dimethoxy-2-methylidenebutanal
CID 130026365
2-Methylidene-4-(oxan-2-yloxy)butanal
CID 165903044

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethoxyethoxy)-2-methylidenebutanal?
The IUPAC name of 4-(1-ethoxyethoxy)-2-methylidenebutanal (CID 11401029) is 4-(1-ethoxyethoxy)-2-methylidenebutanal.
What is the SMILES notation for 4-(1-ethoxyethoxy)-2-methylidenebutanal?
The canonical SMILES for 4-(1-ethoxyethoxy)-2-methylidenebutanal is C=C(C=O)CCOC(C)OCC.
What is the InChIKey of 4-(1-ethoxyethoxy)-2-methylidenebutanal?
The InChIKey is FBMAUSNRWVRJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-11-9(3)12-6-5-8(2)7-10/h7,9H,2,4-6H2,1,3H3.
What are the key properties of 4-(1-ethoxyethoxy)-2-methylidenebutanal?
4-(1-ethoxyethoxy)-2-methylidenebutanal has a molecular weight of 172.22 g/mol, XLogP of 1.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethoxyethoxy)-2-methylidenebutanal is sourced from PubChem (CID 11401029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).