(E)-2-butoxy-3-(dimethylamino)prop-2-enal

C9H17NO2 — CID 88975144

IUPAC(E)-2-butoxy-3-(dimethylamino)prop-2-enal
SMILESCCCCO/C(C=O)=C/N(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-12-9(8-11)7-10(2)3/h7-8H,4-6H2,1-3H3/b9-7+
InChIKeyWOVWIIVGWQIKRK-VQHVLOKHSA-N
MW171.24 g/mol
LogP1.40
Rot. Bonds6

About (E)-2-butoxy-3-(dimethylamino)prop-2-enal

(E)-2-butoxy-3-(dimethylamino)prop-2-enal (PubChem CID 88975144) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-2-butoxy-3-(dimethylamino)prop-2-enal.

Molecular Properties

Compound Name(E)-2-butoxy-3-(dimethylamino)prop-2-enal
PubChem CID88975144
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E)-2-butoxy-3-(dimethylamino)prop-2-enal
SMILESCCCCO/C(C=O)=C/N(C)C
InChIInChI=1S/C9H17NO2/c1-4-5-6-12-9(8-11)7-10(2)3/h7-8H,4-6H2,1-3H3/b9-7+
InChIKeyWOVWIIVGWQIKRK-VQHVLOKHSA-N
XLogP1.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

(Z)-3-(dimethylamino)-2-(2-hydroxyethoxy)prop-2-enal
CID 88840197
(E)-2-(butoxymethoxy)hex-2-enal
CID 166757220
butyl 2,3-dioxopropanoate
CID 11252149
(E)-2-(octoxymethoxy)oct-2-enal
CID 166757977
2-(pentoxymethoxy)tetradec-2-enal
CID 166758012
2-(octoxymethoxy)non-2-enal
CID 166758206
N,N-dimethylformamide;dioctyl decanedioate
CID 174937904
2-(methoxymethoxy)non-2-enal
CID 166757436
butyl 2-(2,2-dimethylhydrazinyl)acetate
CID 83014680
butyl 2-(dichloroamino)-2-methylpropanoate
CID 149151113
hexadecyl 2-oxoacetate
CID 18914773
butyl N,N-bis(sulfanyl)carbamate;nickel
CID 88645134

Frequently Asked Questions

What is the IUPAC name of (E)-2-butoxy-3-(dimethylamino)prop-2-enal?
The IUPAC name of (E)-2-butoxy-3-(dimethylamino)prop-2-enal (CID 88975144) is (E)-2-butoxy-3-(dimethylamino)prop-2-enal.
What is the SMILES notation for (E)-2-butoxy-3-(dimethylamino)prop-2-enal?
The canonical SMILES for (E)-2-butoxy-3-(dimethylamino)prop-2-enal is CCCCO/C(C=O)=C/N(C)C.
What is the InChIKey of (E)-2-butoxy-3-(dimethylamino)prop-2-enal?
The InChIKey is WOVWIIVGWQIKRK-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-6-12-9(8-11)7-10(2)3/h7-8H,4-6H2,1-3H3/b9-7+.
What are the key properties of (E)-2-butoxy-3-(dimethylamino)prop-2-enal?
(E)-2-butoxy-3-(dimethylamino)prop-2-enal has a molecular weight of 171.24 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-butoxy-3-(dimethylamino)prop-2-enal is sourced from PubChem (CID 88975144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).