(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

C19H29NO — CID 134262273

IUPAC(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESC=CN1CCCC1CC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C19H29NO/c1-5-20-13-7-9-16(20)14-17(21)10-11-18-15(2)8-6-12-19(18,3)4/h5,8,10-11,16,18H,1,6-7,9,12-14H2,2-4H3/b11-10+
InChIKeyGELPTDFTLAGQEV-ZHACJKMWSA-N
MW287.45 g/mol
LogP4.49
Rot. Bonds5

About (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (PubChem CID 134262273) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
PubChem CID134262273
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
SMILESC=CN1CCCC1CC(=O)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C19H29NO/c1-5-20-13-7-9-16(20)14-17(21)10-11-18-15(2)8-6-12-19(18,3)4/h5,8,10-11,16,18H,1,6-7,9,12-14H2,2-4H3/b11-10+
InChIKeyGELPTDFTLAGQEV-ZHACJKMWSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E)-5-cyclopropyl-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 23539746
(E)-5-(dimethylamino)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)pent-1-en-3-one
CID 117068084
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-chloroacetate
CID 90734680
4-(2,6,6-trimethylcyclohex-2-en-1-yl)buta-1,3-dien-2-yl 2-methoxyacetate
CID 91310029
(E)-1-(3,7-dimethylocta-1,6-dien-3-yloxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
CID 175556068
6-(2,6,6-trimethylcyclohex-2-en-1-yl)hex-5-en-3-one
CID 54456992
(2E,4E)-3-propan-2-yl-5-(2,6,6-trimethylcyclohex-2-en-1-yl)penta-2,4-dienal
CID 11230369
(E)-7-(2-methylsulfanylphenyl)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)hept-1-en-3-one
CID 175525273
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid;(E)-3-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-2-enoic acid
CID 158043135
1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
CID 152743365
6-[(E)-but-1-enyl]-1,5,5-trimethylcyclohexene
CID 13329038
(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626454

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The IUPAC name of (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one (CID 134262273) is (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is C=CN1CCCC1CC(=O)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
The InChIKey is GELPTDFTLAGQEV-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H29NO/c1-5-20-13-7-9-16(20)14-17(21)10-11-18-15(2)8-6-12-19(18,3)4/h5,8,10-11,16,18H,1,6-7,9,12-14H2,2-4H3/b11-10+.
What are the key properties of (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one?
(E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one has a molecular weight of 287.45 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-ethenylpyrrolidin-2-yl)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 134262273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).