[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol

C13H22BrNO — CID 15358966

IUPAC[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol
SMILESCC(C)/C=C(Br)/C=C/CN1CCC[C@H]1CO
InChIInChI=1S/C13H22BrNO/c1-11(2)9-12(14)5-3-7-15-8-4-6-13(15)10-16/h3,5,9,11,13,16H,4,6-8,10H2,1-2H3/b5-3+,12-9-/t13-/m0/s1
InChIKeyQMANKAFZHADRCX-ZSYYEROASA-N
MW288.23 g/mol
LogP2.93
Rot. Bonds5

About [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol

[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol (PubChem CID 15358966) has the molecular formula C13H22BrNO and a molecular weight of 288.23 g/mol. Its IUPAC name is [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol
PubChem CID15358966
Molecular FormulaC13H22BrNO
Molecular Weight288.23 g/mol
Exact Mass287.09
IUPAC Name[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol
SMILESCC(C)/C=C(Br)/C=C/CN1CCC[C@H]1CO
InChIInChI=1S/C13H22BrNO/c1-11(2)9-12(14)5-3-7-15-8-4-6-13(15)10-16/h3,5,9,11,13,16H,4,6-8,10H2,1-2H3/b5-3+,12-9-/t13-/m0/s1
InChIKeyQMANKAFZHADRCX-ZSYYEROASA-N
XLogP2.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.23
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]piperidin-2-yl]methanol
CID 15358965
[(2S)-1-[(E)-pent-2-enyl]pyrrolidin-2-yl]methanol
CID 102119727
(2S)-1-[(2-bromocyclopenta-2,4-dien-1-yl)methyl]-2-(methoxymethyl)pyrrolidine
CID 70940823
[(2R)-1-(1,6-dimethylcyclohexa-2,4-dien-1-yl)pyrrolidin-2-yl]methanol
CID 141293911
[(2S)-1-(cyclohepta-1,3,6-trien-1-ylmethyl)pyrrolidin-2-yl]methanol;ethane
CID 142268123
[1-(Cyclohexa-1,3-dien-1-ylmethyl)pyrrolidin-2-yl]methanol
CID 170423351
[1-propan-2-yl-4-[(E)-prop-1-enyl]pyrrolidin-2-yl]methanol
CID 172349929
[(2S)-1-[(2E,4Z)-4-bromohexa-2,4-dienyl]pyrrolidin-2-yl]methanol
CID 10989020
[(2S)-1-(4-Bromohexa-2,4-dien-1-yl)pyrrolidin-2-yl]methanol
CID 71346893
[(2S)-1-(cyclopenta-2,4-dien-1-ylmethyl)pyrrolidin-2-yl]methanol
CID 101013944
[(2S)-1-[(1R)-1-cyclopenta-2,4-dien-1-ylethyl]pyrrolidin-2-yl]methanol
CID 101013945
[(2S)-1-[(1S)-1-cyclopenta-2,4-dien-1-ylethyl]pyrrolidin-2-yl]methanol
CID 101013946

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol (CID 15358966) is [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol is CC(C)/C=C(Br)/C=C/CN1CCC[C@H]1CO.
What is the InChIKey of [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol?
The InChIKey is QMANKAFZHADRCX-ZSYYEROASA-N. The full InChI is InChI=1S/C13H22BrNO/c1-11(2)9-12(14)5-3-7-15-8-4-6-13(15)10-16/h3,5,9,11,13,16H,4,6-8,10H2,1-2H3/b5-3+,12-9-/t13-/m0/s1.
What are the key properties of [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol?
[(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol has a molecular weight of 288.23 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2E,4Z)-4-bromo-6-methylhepta-2,4-dienyl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 15358966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).