(2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one

C19H31NO3 — CID 163049431

IUPAC(2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one
SMILESCCCC[C@@H](/C=C(C)/C=C/C=C/C(=O)N1CCC[C@@H]1CO)OC
InChIInChI=1S/C19H31NO3/c1-4-5-11-18(23-3)14-16(2)9-6-7-12-19(22)20-13-8-10-17(20)15-21/h6-7,9,12,14,17-18,21H,4-5,8,10-11,13,15H2,1-3H3/b9-6+,12-7+,16-14+/t17-,18+/m1/s1
InChIKeyXSMAAHDDIFGBIA-NLMVXXMASA-N
MW321.46 g/mol
LogP3.23
Rot. Bonds9

About (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one

(2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one (PubChem CID 163049431) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one
PubChem CID163049431
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name(2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one
SMILESCCCC[C@@H](/C=C(C)/C=C/C=C/C(=O)N1CCC[C@@H]1CO)OC
InChIInChI=1S/C19H31NO3/c1-4-5-11-18(23-3)14-16(2)9-6-7-12-19(22)20-13-8-10-17(20)15-21/h6-7,9,12,14,17-18,21H,4-5,8,10-11,13,15H2,1-3H3/b9-6+,12-7+,16-14+/t17-,18+/m1/s1
InChIKeyXSMAAHDDIFGBIA-NLMVXXMASA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one (CID 163049431) is (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one is CCCC[C@@H](/C=C(C)/C=C/C=C/C(=O)N1CCC[C@@H]1CO)OC.
What is the InChIKey of (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one?
The InChIKey is XSMAAHDDIFGBIA-NLMVXXMASA-N. The full InChI is InChI=1S/C19H31NO3/c1-4-5-11-18(23-3)14-16(2)9-6-7-12-19(22)20-13-8-10-17(20)15-21/h6-7,9,12,14,17-18,21H,4-5,8,10-11,13,15H2,1-3H3/b9-6+,12-7+,16-14+/t17-,18+/m1/s1.
What are the key properties of (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one?
(2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one has a molecular weight of 321.46 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8S)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-8-methoxy-6-methyldodeca-2,4,6-trien-1-one is sourced from PubChem (CID 163049431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).