[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate

C20H32O4 — CID 12047373

IUPAC[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
SMILESC/C(C=O)=C\CC[C@H](C)CCOC(=O)C[C@@H](C)CC/C=C(\C)C=O
InChIInChI=1S/C20H32O4/c1-16(7-5-9-18(3)14-21)11-12-24-20(23)13-17(2)8-6-10-19(4)15-22/h9-10,14-17H,5-8,11-13H2,1-4H3/b18-9+,19-10+/t16-,17-/m0/s1
InChIKeySOBOYKNHEAFZOH-FUXIIWMQSA-N
MW336.47 g/mol
LogP4.43
Rot. Bonds13

About [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate

[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate (PubChem CID 12047373) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate.

Molecular Properties

Compound Name[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
PubChem CID12047373
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
SMILESC/C(C=O)=C\CC[C@H](C)CCOC(=O)C[C@@H](C)CC/C=C(\C)C=O
InChIInChI=1S/C20H32O4/c1-16(7-5-9-18(3)14-21)11-12-24-20(23)13-17(2)8-6-10-19(4)15-22/h9-10,14-17H,5-8,11-13H2,1-4H3/b18-9+,19-10+/t16-,17-/m0/s1
InChIKeySOBOYKNHEAFZOH-FUXIIWMQSA-N
XLogP4.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate with MolForge

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Related Compounds

3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
2,6-dimethyl-8-phenylmethoxyoct-2-enal
CID 71442461
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
3,7-dimethyloct-6-enyl 2,3,4,5,6-pentafluorobenzoate
CID 91731951

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
The IUPAC name of [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate (CID 12047373) is [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate.
What is the SMILES notation for [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
The canonical SMILES for [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate is C/C(C=O)=C\CC[C@H](C)CCOC(=O)C[C@@H](C)CC/C=C(\C)C=O.
What is the InChIKey of [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
The InChIKey is SOBOYKNHEAFZOH-FUXIIWMQSA-N. The full InChI is InChI=1S/C20H32O4/c1-16(7-5-9-18(3)14-21)11-12-24-20(23)13-17(2)8-6-10-19(4)15-22/h9-10,14-17H,5-8,11-13H2,1-4H3/b18-9+,19-10+/t16-,17-/m0/s1.
What are the key properties of [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate?
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate has a molecular weight of 336.47 g/mol, XLogP of 4.43, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate is sourced from PubChem (CID 12047373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).