methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate

C20H34O4 — CID 23425799

IUPACmethyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CC[C@](C)(CC/C=C(\C)CCC=C(C)C)OO1
InChIInChI=1S/C20H34O4/c1-15(2)9-7-10-16(3)11-8-13-20(5)14-12-18(23-24-20)17(4)19(21)22-6/h9,11,17-18H,7-8,10,12-14H2,1-6H3/b16-11+/t17-,18+,20-/m0/s1
InChIKeyAHNAWBIRHJZEIX-CWWVNCCASA-N
MW338.49 g/mol
LogP5.14
Rot. Bonds8

About methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate

methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate (PubChem CID 23425799) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate
PubChem CID23425799
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Namemethyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate
SMILESCOC(=O)[C@@H](C)[C@H]1CC[C@](C)(CC/C=C(\C)CCC=C(C)C)OO1
InChIInChI=1S/C20H34O4/c1-15(2)9-7-10-16(3)11-8-13-20(5)14-12-18(23-24-20)17(4)19(21)22-6/h9,11,17-18H,7-8,10,12-14H2,1-6H3/b16-11+/t17-,18+,20-/m0/s1
InChIKeyAHNAWBIRHJZEIX-CWWVNCCASA-N
XLogP5.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(3S,6R)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 11795647
methyl (2S)-2-[(3S,6S)-6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoate
CID 162879998
methyl (2R)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813842
2-[6-methyl-6-[4-methyl-6-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)hex-3-enyl]dioxan-3-yl]propanoic acid
CID 75244718
benzyl (2S)-2-[(3S,6R)-6-methyl-6-[(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-3-enyl]dioxan-3-yl]propanoate
CID 15813841
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6Z)-6-methylnona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077158
dimethyl 2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]propanedioate
CID 10597387
methyl (2R)-2-[(3S,6R)-6-methoxy-6-[(4E,6E)-nona-4,6-dienyl]dioxan-3-yl]propanoate
CID 25077159
[2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] 2-aminoacetate;hydrochloride
CID 10164844
(2S)-2,5,6-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromene-7,8-diol
CID 163193306
4-[3-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxiran-2-yl]butan-2-one
CID 175675030
methyl (9R)-9-[(3E)-4,8-dimethylnona-3,7-dienyl]-1,4-dioxaspiro[4.4]nonane-9-carboxylate
CID 10359661

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate (CID 23425799) is methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate is COC(=O)[C@@H](C)[C@H]1CC[C@](C)(CC/C=C(\C)CCC=C(C)C)OO1.
What is the InChIKey of methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate?
The InChIKey is AHNAWBIRHJZEIX-CWWVNCCASA-N. The full InChI is InChI=1S/C20H34O4/c1-15(2)9-7-10-16(3)11-8-13-20(5)14-12-18(23-24-20)17(4)19(21)22-6/h9,11,17-18H,7-8,10,12-14H2,1-6H3/b16-11+/t17-,18+,20-/m0/s1.
What are the key properties of methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate?
methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate has a molecular weight of 338.49 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R,6S)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-methyldioxan-3-yl]propanoate is sourced from PubChem (CID 23425799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).