methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate

C19H32O3 — CID 6443024

IUPACmethyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate
SMILESCC/C(=C\C(=O)OC)CC/C=C(\CC)CC[C@H]1O[C@@]1(C)CC
InChIInChI=1S/C19H32O3/c1-6-15(12-13-17-19(4,8-3)22-17)10-9-11-16(7-2)14-18(20)21-5/h10,14,17H,6-9,11-13H2,1-5H3/b15-10+,16-14+/t17-,19+/m1/s1
InChIKeyFRROOOIUKQMBKW-WCLJNEPASA-N
MW308.46 g/mol
LogP4.96
Rot. Bonds10

About methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate

methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate (PubChem CID 6443024) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate.

Molecular Properties

Compound Namemethyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate
PubChem CID6443024
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate
SMILESCC/C(=C\C(=O)OC)CC/C=C(\CC)CC[C@H]1O[C@@]1(C)CC
InChIInChI=1S/C19H32O3/c1-6-15(12-13-17-19(4,8-3)22-17)10-9-11-16(7-2)14-18(20)21-5/h10,14,17H,6-9,11-13H2,1-5H3/b15-10+,16-14+/t17-,19+/m1/s1
InChIKeyFRROOOIUKQMBKW-WCLJNEPASA-N
XLogP4.96
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-3-ethyl-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]pent-2-enoate
CID 169443625
methyl (2E,6E)-9-[(2R,3R)-3-ethyl-3-methyloxiran-2-yl]-3,7-dimethylnona-2,6-dienoate
CID 163026829
methyl 7,11-diethyl-3-methyltrideca-2,6,10-trienoate
CID 71369949
methyl (2E,6E)-7-ethyl-9-[(2R,3S)-3-ethyl-2,3-dimethyloxiran-2-yl]-3-methylnona-2,6-dienoate
CID 101009709
2-ethyl-3-[3-ethyl-5-(4-ethylphenoxy)pent-3-enyl]-2-methyloxirane
CID 54049605
(3S)-3-[(3E,7E,11E,15E)-12-ethyl-3,7,16,20-tetramethylhenicosa-3,7,11,15,19-pentaenyl]-2,2-dimethyloxirane
CID 102315854
(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3-ethyl-7-methylnona-2,6-dien-1-ol
CID 101236693
methyl (2E,6E)-3,7-dimethyl-9-[(2S,3S)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]nona-2,6-dienoate
CID 101004450
6-[3-ethyl-5-(3-ethyl-3-methyloxiran-2-yl)pent-2-enoxy]-2,2-dimethyl-3H-1-benzofuran
CID 88821471
methyl (3E,7E)-10-[(2R)-3,3-dimethyloxiran-2-yl]-4,8-dimethyldeca-3,7-dienoate
CID 44518287
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate?
The IUPAC name of methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate (CID 6443024) is methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate.
What is the SMILES notation for methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate?
The canonical SMILES for methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate is CC/C(=C\C(=O)OC)CC/C=C(\CC)CC[C@H]1O[C@@]1(C)CC.
What is the InChIKey of methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate?
The InChIKey is FRROOOIUKQMBKW-WCLJNEPASA-N. The full InChI is InChI=1S/C19H32O3/c1-6-15(12-13-17-19(4,8-3)22-17)10-9-11-16(7-2)14-18(20)21-5/h10,14,17H,6-9,11-13H2,1-5H3/b15-10+,16-14+/t17-,19+/m1/s1.
What are the key properties of methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate?
methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate has a molecular weight of 308.46 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E)-3,7-diethyl-9-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]nona-2,6-dienoate is sourced from PubChem (CID 6443024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).