1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one

C17H31NO2 — CID 57062128

IUPAC1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
SMILESCC(C)CC=CCC(C(=O)N1CCCC1CO)C(C)C
InChIInChI=1S/C17H31NO2/c1-13(2)8-5-6-10-16(14(3)4)17(20)18-11-7-9-15(18)12-19/h5-6,13-16,19H,7-12H2,1-4H3
InChIKeyNNUACNDSJDUCIK-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.23
Rot. Bonds7

About 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one (PubChem CID 57062128) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
PubChem CID57062128
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
SMILESCC(C)CC=CCC(C(=O)N1CCCC1CO)C(C)C
InChIInChI=1S/C17H31NO2/c1-13(2)8-5-6-10-16(14(3)4)17(20)18-11-7-9-15(18)12-19/h5-6,13-16,19H,7-12H2,1-4H3
InChIKeyNNUACNDSJDUCIK-UHFFFAOYSA-N
XLogP3.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Scalusamide B
CID 11219762
(E,2R)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methyldec-6-ene-1,3-dione
CID 162895125
(R)-1-((S)-2-(hydroxymethyl)pyrrolidin-1-yl)-2-methylpent-4-en-1-one
CID 12619540
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619541
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylcyclohexa-2,5-dien-1-yl)methanone
CID 135042881
cyclopent-3-en-1-yl-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 126768201
1-[2-(Hydroxymethyl)pyrrolidin-1-yl]-2-methylpent-4-en-1-one
CID 12619538
(2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 54121152
(3R,5S)-5-(hydroxymethyl)-1-(2-methylpropyl)-3-prop-2-enylpyrrolidin-2-one
CID 57171460
(E,2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 67903974
(2S)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 67903979
(Z,2S)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one
CID 67904261

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one (CID 57062128) is 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one is CC(C)CC=CCC(C(=O)N1CCCC1CO)C(C)C.
What is the InChIKey of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
The InChIKey is NNUACNDSJDUCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)8-5-6-10-16(14(3)4)17(20)18-11-7-9-15(18)12-19/h5-6,13-16,19H,7-12H2,1-4H3.
What are the key properties of 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one?
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)pyrrolidin-1-yl]-7-methyl-2-propan-2-yloct-4-en-1-one is sourced from PubChem (CID 57062128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).