2-(butoxymethyl)prop-2-enal

C8H14O2 — CID 22419118

IUPAC2-(butoxymethyl)prop-2-enal
SMILESC=C(C=O)COCCCC
InChIInChI=1S/C8H14O2/c1-3-4-5-10-7-8(2)6-9/h6H,2-5,7H2,1H3
InChIKeyZNCAFJDBUDCONA-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.56
Rot. Bonds6

About 2-(butoxymethyl)prop-2-enal

2-(butoxymethyl)prop-2-enal (PubChem CID 22419118) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-(butoxymethyl)prop-2-enal.

Molecular Properties

Compound Name2-(butoxymethyl)prop-2-enal
PubChem CID22419118
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-(butoxymethyl)prop-2-enal
SMILESC=C(C=O)COCCCC
InChIInChI=1S/C8H14O2/c1-3-4-5-10-7-8(2)6-9/h6H,2-5,7H2,1H3
InChIKeyZNCAFJDBUDCONA-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10909501
CID 10909501
CID 12615627
CID 12615627
CID 13651711
CID 13651711
CID 13710473
CID 13710473
CID 18356423
CID 18356423
CID 21459214
CID 21459214
CID 23503917
CID 23503917
CID 53633407
CID 53633407

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)prop-2-enal?
The IUPAC name of 2-(butoxymethyl)prop-2-enal (CID 22419118) is 2-(butoxymethyl)prop-2-enal.
What is the SMILES notation for 2-(butoxymethyl)prop-2-enal?
The canonical SMILES for 2-(butoxymethyl)prop-2-enal is C=C(C=O)COCCCC.
What is the InChIKey of 2-(butoxymethyl)prop-2-enal?
The InChIKey is ZNCAFJDBUDCONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-3-4-5-10-7-8(2)6-9/h6H,2-5,7H2,1H3.
What are the key properties of 2-(butoxymethyl)prop-2-enal?
2-(butoxymethyl)prop-2-enal has a molecular weight of 142.20 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)prop-2-enal is sourced from PubChem (CID 22419118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).