(2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid

C15H25NO2 — CID 11948269

IUPAC(2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
SMILESCC/C=C/[C@@H](C)[C@H](C)/C(=C/C(=O)O)N1CCCC1
InChIInChI=1S/C15H25NO2/c1-4-5-8-12(2)13(3)14(11-15(17)18)16-9-6-7-10-16/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,17,18)/b8-5+,14-11-/t12-,13+/m1/s1
InChIKeyWUFVMCIQKNFCBO-DLPWBLEWSA-N
MW251.37 g/mol
LogP3.29
Rot. Bonds6

About (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid

(2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid (PubChem CID 11948269) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
PubChem CID11948269
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
SMILESCC/C=C/[C@@H](C)[C@H](C)/C(=C/C(=O)O)N1CCCC1
InChIInChI=1S/C15H25NO2/c1-4-5-8-12(2)13(3)14(11-15(17)18)16-9-6-7-10-16/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,17,18)/b8-5+,14-11-/t12-,13+/m1/s1
InChIKeyWUFVMCIQKNFCBO-DLPWBLEWSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
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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Related Compounds

(2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
CID 11948104
(E)-3,4-dimethyloct-5-enoic acid
CID 155168739
3-pyrrolidin-1-ylbut-2-enoic acid
CID 54339396
2-[(E)-but-1-enyl]-3-methylbutanedioic acid
CID 21482433
(2Z,4R,5S)-4,5-dimethyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid
CID 11948265
3-methylhept-4-en-2-ol
CID 90779417
1-piperidin-1-yl-5-trimethylsilylhex-3-en-1-one
CID 71391613
(E)-5-methyl-1-piperidin-1-ylhept-2-en-1-one
CID 59559289
1-(azepan-1-yl)propan-1-one
CID 3613534
1-(4-propanoyl-1,4-diazocan-1-yl)propan-1-one
CID 146415893
(E)-5-piperidin-1-ylhex-4-en-3-one
CID 13378810
(2S,3R)-3-hydroxy-2-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 10845219

Frequently Asked Questions

What is the IUPAC name of (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
The IUPAC name of (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid (CID 11948269) is (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid.
What is the SMILES notation for (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
The canonical SMILES for (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid is CC/C=C/[C@@H](C)[C@H](C)/C(=C/C(=O)O)N1CCCC1.
What is the InChIKey of (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
The InChIKey is WUFVMCIQKNFCBO-DLPWBLEWSA-N. The full InChI is InChI=1S/C15H25NO2/c1-4-5-8-12(2)13(3)14(11-15(17)18)16-9-6-7-10-16/h5,8,11-13H,4,6-7,9-10H2,1-3H3,(H,17,18)/b8-5+,14-11-/t12-,13+/m1/s1.
What are the key properties of (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
(2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid has a molecular weight of 251.37 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid is sourced from PubChem (CID 11948269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).