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

C14H23NO2 — CID 11948104

IUPAC(2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
SMILESCC/C=C/[C@@H](C)C/C(=C/C(=O)O)N1CCCC1
InChIInChI=1S/C14H23NO2/c1-3-4-7-12(2)10-13(11-14(16)17)15-8-5-6-9-15/h4,7,11-12H,3,5-6,8-10H2,1-2H3,(H,16,17)/b7-4+,13-11-/t12-/m1/s1
InChIKeyVEHZDKWIKCLOPV-VSZNWBDCSA-N
MW237.34 g/mol
LogP3.04
Rot. Bonds6

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

(2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid (PubChem CID 11948104) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid.

Molecular Properties

Compound Name(2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
PubChem CID11948104
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
SMILESCC/C=C/[C@@H](C)C/C(=C/C(=O)O)N1CCCC1
InChIInChI=1S/C14H23NO2/c1-3-4-7-12(2)10-13(11-14(16)17)15-8-5-6-9-15/h4,7,11-12H,3,5-6,8-10H2,1-2H3,(H,16,17)/b7-4+,13-11-/t12-/m1/s1
InChIKeyVEHZDKWIKCLOPV-VSZNWBDCSA-N
XLogP3.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.04
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,4S,5R,6E)-4,5-dimethyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid
CID 11948269
(E)-3-methylhept-4-enoyl chloride
CID 19936104
3-pyrrolidin-1-ylbut-2-enoic acid
CID 54339396
(2Z,5R)-5-methyl-3-[(2R)-2-methylpyrrolidin-1-yl]hepta-2,6-dienoic acid
CID 11948207
(E)-2-piperidin-1-ylbut-2-enedioic acid
CID 18388368
(3R)-3-methyl-1-piperidin-1-ylpentan-1-one
CID 174011715
5-(azocan-1-yl)-3-methyl-5-oxopentanoic acid
CID 62964849
1-piperidin-1-yl-5-trimethylsilylhex-3-en-1-one
CID 71391613
(E)-1-(aziridin-1-yl)pent-2-en-1-one
CID 131245090
3-(butan-2-ylamino)-1-pyrrolidin-1-ylbutan-1-one
CID 170295509
4-ethyl-6-methyldeca-3,7-diene
CID 161475233
(3R)-3-amino-1-piperidin-1-ylbutan-1-one
CID 59102647

Frequently Asked Questions

What is the IUPAC name of (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
The IUPAC name of (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid (CID 11948104) is (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid.
What is the SMILES notation for (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
The canonical SMILES for (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid is CC/C=C/[C@@H](C)C/C(=C/C(=O)O)N1CCCC1.
What is the InChIKey of (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
The InChIKey is VEHZDKWIKCLOPV-VSZNWBDCSA-N. The full InChI is InChI=1S/C14H23NO2/c1-3-4-7-12(2)10-13(11-14(16)17)15-8-5-6-9-15/h4,7,11-12H,3,5-6,8-10H2,1-2H3,(H,16,17)/b7-4+,13-11-/t12-/m1/s1.
What are the key properties of (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid?
(2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid has a molecular weight of 237.34 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S,6E)-5-methyl-3-pyrrolidin-1-ylnona-2,6-dienoic acid is sourced from PubChem (CID 11948104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).