4-(1,3-dioxan-2-yl)-2-methylidenebutanal

C9H14O3 — CID 16658543

IUPAC4-(1,3-dioxan-2-yl)-2-methylidenebutanal
SMILESC=C(C=O)CCC1OCCCO1
InChIInChI=1S/C9H14O3/c1-8(7-10)3-4-9-11-5-2-6-12-9/h7,9H,1-6H2
InChIKeyRQDBIHYSZAANPK-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About 4-(1,3-dioxan-2-yl)-2-methylidenebutanal

4-(1,3-dioxan-2-yl)-2-methylidenebutanal (PubChem CID 16658543) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-(1,3-dioxan-2-yl)-2-methylidenebutanal.

Molecular Properties

Compound Name4-(1,3-dioxan-2-yl)-2-methylidenebutanal
PubChem CID16658543
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-(1,3-dioxan-2-yl)-2-methylidenebutanal
SMILESC=C(C=O)CCC1OCCCO1
InChIInChI=1S/C9H14O3/c1-8(7-10)3-4-9-11-5-2-6-12-9/h7,9H,1-6H2
InChIKeyRQDBIHYSZAANPK-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1,3-Dioxolan-2-yl)-2-methylidenebutanal
CID 11344142
2-Methylidene-6-(oxan-2-yloxy)hexanal
CID 13276058
2-ethoxy-4-methyl-3,4-dihydro-2H-pyran-5-carbaldehyde
CID 14116461
5,5-Diethoxy-2-methylidenepentanal
CID 14904312
2-Methylidene-5-(oxan-2-yloxy)pentanal
CID 121221628

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxan-2-yl)-2-methylidenebutanal?
The IUPAC name of 4-(1,3-dioxan-2-yl)-2-methylidenebutanal (CID 16658543) is 4-(1,3-dioxan-2-yl)-2-methylidenebutanal.
What is the SMILES notation for 4-(1,3-dioxan-2-yl)-2-methylidenebutanal?
The canonical SMILES for 4-(1,3-dioxan-2-yl)-2-methylidenebutanal is C=C(C=O)CCC1OCCCO1.
What is the InChIKey of 4-(1,3-dioxan-2-yl)-2-methylidenebutanal?
The InChIKey is RQDBIHYSZAANPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-8(7-10)3-4-9-11-5-2-6-12-9/h7,9H,1-6H2.
What are the key properties of 4-(1,3-dioxan-2-yl)-2-methylidenebutanal?
4-(1,3-dioxan-2-yl)-2-methylidenebutanal has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxan-2-yl)-2-methylidenebutanal is sourced from PubChem (CID 16658543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).