(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one

C20H37NO2 — CID 59084177

IUPAC(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one
SMILES[2H]/C(=C\C[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C)C([2H])([2H])[2H]
InChIInChI=1S/C20H37NO2/c1-4-5-14-17(2)20(23)19-18(22)15-12-10-8-6-7-9-11-13-16-21(19)3/h4-5,17,19-20,23H,6-16H2,1-3H3/b5-4+/t17-,19-,20?/m1/s1/i1D3,4D
InChIKeyOHFQBURKPJNASE-GPKUJSIKSA-N
MW327.55 g/mol
LogP4.34
Rot. Bonds5

About (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one

(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one (PubChem CID 59084177) has the molecular formula C20H37NO2 and a molecular weight of 327.55 g/mol. Its IUPAC name is (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one.

Molecular Properties

Compound Name(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one
PubChem CID59084177
Molecular FormulaC20H37NO2
Molecular Weight327.55 g/mol
Exact Mass327.31
IUPAC Name(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one
SMILES[2H]/C(=C\C[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C)C([2H])([2H])[2H]
InChIInChI=1S/C20H37NO2/c1-4-5-14-17(2)20(23)19-18(22)15-12-10-8-6-7-9-11-13-16-21(19)3/h4-5,17,19-20,23H,6-16H2,1-3H3/b5-4+/t17-,19-,20?/m1/s1/i1D3,4D
InChIKeyOHFQBURKPJNASE-GPKUJSIKSA-N
XLogP4.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-Carboxy-2-hydroxyhenicos-12-enyl)-trimethylazanium
CID 56620049
(3-Carboxy-2-hydroxyhenicosa-12,15-dienyl)-trimethylazanium
CID 90746118
(3-Carboxy-2-hydroxynonadec-12-enyl)-trimethylazanium
CID 123551040
Linolenylcarnitine
CID 129706385
Adrenoylcarnitine
CID 142470752
Palmitolylcarnitine
CID 145945688
Timnodonyl carnitine
CID 172651895
actinium;(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675799
actinium;(E)-4-[tert-butyl(methyl)amino]-5,10-dihydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675840
actinium;(E)-10-bromo-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675841
(Z)-1-(dimethylamino)-2-hydroxyhenicos-12-en-4-one
CID 44156333
(3-Carboxy-2-hydroxy-4-oxohenicosa-12,15-dienyl)-trimethylazanium
CID 53713576

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one?
The IUPAC name of (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one (CID 59084177) is (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one.
What is the SMILES notation for (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one?
The canonical SMILES for (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one is [2H]/C(=C\C[C@@H](C)C(O)[C@H]1C(=O)CCCCCCCCCCN1C)C([2H])([2H])[2H].
What is the InChIKey of (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one?
The InChIKey is OHFQBURKPJNASE-GPKUJSIKSA-N. The full InChI is InChI=1S/C20H37NO2/c1-4-5-14-17(2)20(23)19-18(22)15-12-10-8-6-7-9-11-13-16-21(19)3/h4-5,17,19-20,23H,6-16H2,1-3H3/b5-4+/t17-,19-,20?/m1/s1/i1D3,4D.
What are the key properties of (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one?
(2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one has a molecular weight of 327.55 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-2-[(E,2R)-5,6,6,6-tetradeuterio-1-hydroxy-2-methylhex-4-enyl]-azacyclotridecan-3-one is sourced from PubChem (CID 59084177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).