4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine

C19H30N2O3 — CID 163170420

IUPAC4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(N(O)O)c1
InChIInChI=1S/C19H30N2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4)17(24-19)11-16-12-18(20-13-16)21(22)23/h7,9,12-13,17,20,22-23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1
InChIKeyVDMGJQWKLDDVRS-AXTVGJDGSA-N
MW334.46 g/mol
LogP4.77
Rot. Bonds9

About 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine

4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine (PubChem CID 163170420) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine.

Molecular Properties

Compound Name4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine
PubChem CID163170420
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine
SMILESCC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(N(O)O)c1
InChIInChI=1S/C19H30N2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4)17(24-19)11-16-12-18(20-13-16)21(22)23/h7,9,12-13,17,20,22-23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1
InChIKeyVDMGJQWKLDDVRS-AXTVGJDGSA-N
XLogP4.77
TPSA72.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine with MolForge

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Related Compounds

2-methyl-2-(4-methylpent-3-enyl)-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxirane
CID 14018531
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
(E)-2-[2-[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 162904615
(2R,3S)-3-(iodomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 11425969
(2R,3R)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-ethenyl-2-methyloxirane
CID 42600655
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
[(3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methanol
CID 101259052
6-[5-(dihydroxyamino)-1H-pyrrol-3-yl]-1-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-methylhex-4-en-1-ol
CID 163141187
3-[(2E,6E)-3,7-dimethyl-9-[(4R,5S)-2,2,5-trimethyl-5-(4-methylpent-3-enyl)-1,3-dioxolan-4-yl]nona-2,6-dienyl]-1H-indole
CID 71745531
(2S)-3-(bromomethyl)-2-methyl-2-(4-methylpent-3-enyl)oxirane
CID 121298365
(2S,3S)-2-(4,8-dimethylnona-3,7-dienyl)-2,7-dimethyl-3,4-dihydrochromene-3,5-diol
CID 162923610
2-methyl-2-(4,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl)-1,3-dioxolane
CID 77156345

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine?
The IUPAC name of 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine (CID 163170420) is 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine.
What is the SMILES notation for 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine?
The canonical SMILES for 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine is CC(C)=CCC/C(C)=C/CC[C@@]1(C)O[C@@H]1Cc1c[nH]c(N(O)O)c1.
What is the InChIKey of 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine?
The InChIKey is VDMGJQWKLDDVRS-AXTVGJDGSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-14(2)7-5-8-15(3)9-6-10-19(4)17(24-19)11-16-12-18(20-13-16)21(22)23/h7,9,12-13,17,20,22-23H,5-6,8,10-11H2,1-4H3/b15-9+/t17-,19-/m1/s1.
What are the key properties of 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine?
4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine has a molecular weight of 334.46 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]methyl]-N,N-dihydroxy-1H-pyrrol-2-amine is sourced from PubChem (CID 163170420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).