3-ethenoxypentanal

C7H12O2 — CID 175294702

IUPAC3-ethenoxypentanal
SMILESC=COC(CC)CC=O
InChIInChI=1S/C7H12O2/c1-3-7(5-6-8)9-4-2/h4,6-7H,2-3,5H2,1H3
InChIKeyXHQHKYRLNYVTTE-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.51
Rot. Bonds5

About 3-ethenoxypentanal

3-ethenoxypentanal (PubChem CID 175294702) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-ethenoxypentanal.

Molecular Properties

Compound Name3-ethenoxypentanal
PubChem CID175294702
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-ethenoxypentanal
SMILESC=COC(CC)CC=O
InChIInChI=1S/C7H12O2/c1-3-7(5-6-8)9-4-2/h4,6-7H,2-3,5H2,1H3
InChIKeyXHQHKYRLNYVTTE-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-ethenoxybutoxysilane
CID 154147288
3-(2-methoxyethoxy)pentanal
CID 123489699
4-ethenoxy-2-methylidenehexanoic acid
CID 123323015
4-ethenoxyheptane
CID 59883029
2-ethenoxybutyl 2-methylprop-2-enoate
CID 87422864
2-ethenoxybutane
CID 13172912
azane;1-ethenoxypropan-1-amine
CID 137499271
5,7-diformyloxynonan-3-yl formate
CID 118296602
3,4-diethylhexanal
CID 141064811
4-ethenoxyundec-1-ene
CID 101420327
(3S)-4-butoxy-3-prop-2-enoxybutanal
CID 87415144
4-ethenoxyheptane-2,6-diol
CID 174290240

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxypentanal?
The IUPAC name of 3-ethenoxypentanal (CID 175294702) is 3-ethenoxypentanal.
What is the SMILES notation for 3-ethenoxypentanal?
The canonical SMILES for 3-ethenoxypentanal is C=COC(CC)CC=O.
What is the InChIKey of 3-ethenoxypentanal?
The InChIKey is XHQHKYRLNYVTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-7(5-6-8)9-4-2/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 3-ethenoxypentanal?
3-ethenoxypentanal has a molecular weight of 128.17 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxypentanal is sourced from PubChem (CID 175294702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).