(E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal

C10H17NO2 — CID 166788177

IUPAC(E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal
SMILESC=C(C=O)/C=C(/OC(C)C)N(C)C
InChIInChI=1S/C10H17NO2/c1-8(2)13-10(11(4)5)6-9(3)7-12/h6-8H,3H2,1-2,4-5H3/b10-6+
InChIKeyXSNPEBRUJNMSMQ-UXBLZVDNSA-N
MW183.25 g/mol
LogP1.57
Rot. Bonds5

About (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal

(E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal (PubChem CID 166788177) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal
PubChem CID166788177
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal
SMILESC=C(C=O)/C=C(/OC(C)C)N(C)C
InChIInChI=1S/C10H17NO2/c1-8(2)13-10(11(4)5)6-9(3)7-12/h6-8H,3H2,1-2,4-5H3/b10-6+
InChIKeyXSNPEBRUJNMSMQ-UXBLZVDNSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.57
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-propan-2-yloxyprop-2-enal
CID 143387365
4-methyl-2-methylidenepent-3-enal
CID 118287725
3-oxoprop-1-en-2-yl propan-2-yl carbonate
CID 10607027
methyl 4-formyl-2-methylpenta-2,4-dienoate
CID 123410073
(3E)-5-hydroxy-4-methoxy-2-methylidenehexa-3,5-dienal
CID 142588192
(2E)-2-[(E)-2-propan-2-yloxyprop-1-enyl]penta-2,4-dienal
CID 142866167
N-methyl-N-(propan-2-yloxymethyl)formamide
CID 119098293
N,N-dimethyl-3-propan-2-yloxyprop-1-en-2-amine
CID 165408355
propan-2-yl 2-methylprop-2-enoate
CID 146421311
propan-2-yl N-methyl-N-prop-2-enylcarbamate
CID 116657045
propan-2-yl 2-silylprop-2-enoate
CID 173200883
propan-2-yl carbonobromidate
CID 54038908

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal?
The IUPAC name of (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal (CID 166788177) is (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal.
What is the SMILES notation for (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal?
The canonical SMILES for (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal is C=C(C=O)/C=C(/OC(C)C)N(C)C.
What is the InChIKey of (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal?
The InChIKey is XSNPEBRUJNMSMQ-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8(2)13-10(11(4)5)6-9(3)7-12/h6-8H,3H2,1-2,4-5H3/b10-6+.
What are the key properties of (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal?
(E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal has a molecular weight of 183.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-2-methylidene-4-propan-2-yloxybut-3-enal is sourced from PubChem (CID 166788177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).