1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one

C17H23NO — CID 137469862

IUPAC1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CC=C[C@H]1C(=C)/C=C\C=C/C
InChIInChI=1S/C17H23NO/c1-6-8-9-11-14(3)15-12-10-13-18(15)16(19)17(4,5)7-2/h6-12,15H,2-3,13H2,1,4-5H3/b8-6-,11-9-/t15-/m0/s1
InChIKeyZFLAWWURSXMQAE-JOULFREWSA-N
MW257.38 g/mol
LogP3.65
Rot. Bonds5

About 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one

1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one (PubChem CID 137469862) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one
PubChem CID137469862
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one
SMILESC=CC(C)(C)C(=O)N1CC=C[C@H]1C(=C)/C=C\C=C/C
InChIInChI=1S/C17H23NO/c1-6-8-9-11-14(3)15-12-10-13-18(15)16(19)17(4,5)7-2/h6-12,15H,2-3,13H2,1,4-5H3/b8-6-,11-9-/t15-/m0/s1
InChIKeyZFLAWWURSXMQAE-JOULFREWSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 54571604
tert-butyl 2-carbamoyl-2,5-dihydropyrrole-1-carboxylate
CID 77161971
hexa-2,4-dienoic acid;prop-1-ene
CID 158512796
buta-1,3-diene;hexa-2,4-dienoic acid
CID 88763418
3,3,5,5-tetramethylhepta-1,6-dien-4-one
CID 14528511
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CID 11301397

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one?
The IUPAC name of 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one (CID 137469862) is 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one?
The canonical SMILES for 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one is C=CC(C)(C)C(=O)N1CC=C[C@H]1C(=C)/C=C\C=C/C.
What is the InChIKey of 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one?
The InChIKey is ZFLAWWURSXMQAE-JOULFREWSA-N. The full InChI is InChI=1S/C17H23NO/c1-6-8-9-11-14(3)15-12-10-13-18(15)16(19)17(4,5)7-2/h6-12,15H,2-3,13H2,1,4-5H3/b8-6-,11-9-/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one?
1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one has a molecular weight of 257.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-2,5-dihydropyrrol-1-yl]-2,2-dimethylbut-3-en-1-one is sourced from PubChem (CID 137469862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).