[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate

C22H40O3 — CID 166747683

IUPAC[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
SMILESCC(C)=CCC[C@@H](C)CCOC(=O)CC(O)C[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H40O3/c1-17(2)9-7-11-19(5)13-14-25-22(24)16-21(23)15-20(6)12-8-10-18(3)4/h9-10,19-21,23H,7-8,11-16H2,1-6H3/t19-,20+,21?/m1/s1
InChIKeySVLNBLVFFHFGII-PDYHCXRVSA-N
MW352.56 g/mol
LogP5.83
Rot. Bonds13

About [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate

[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate (PubChem CID 166747683) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate.

Molecular Properties

Compound Name[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
PubChem CID166747683
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
SMILESCC(C)=CCC[C@@H](C)CCOC(=O)CC(O)C[C@@H](C)CCC=C(C)C
InChIInChI=1S/C22H40O3/c1-17(2)9-7-11-19(5)13-14-25-22(24)16-21(23)15-20(6)12-8-10-18(3)4/h9-10,19-21,23H,7-8,11-16H2,1-6H3/t19-,20+,21?/m1/s1
InChIKeySVLNBLVFFHFGII-PDYHCXRVSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-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] butanoate
CID 23616651
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
[(E,3S)-3,7-dimethyl-8-oxooct-6-enyl] (E,3S)-3,7-dimethyl-8-oxooct-6-enoate
CID 12047373
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
CID 142486298
carbonic acid;3,7-dimethyloct-6-enyl prop-2-enoate
CID 174517653

Frequently Asked Questions

What is the IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate?
The IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate (CID 166747683) is [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate.
What is the SMILES notation for [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate?
The canonical SMILES for [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate is CC(C)=CCC[C@@H](C)CCOC(=O)CC(O)C[C@@H](C)CCC=C(C)C.
What is the InChIKey of [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate?
The InChIKey is SVLNBLVFFHFGII-PDYHCXRVSA-N. The full InChI is InChI=1S/C22H40O3/c1-17(2)9-7-11-19(5)13-14-25-22(24)16-21(23)15-20(6)12-8-10-18(3)4/h9-10,19-21,23H,7-8,11-16H2,1-6H3/t19-,20+,21?/m1/s1.
What are the key properties of [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate?
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate has a molecular weight of 352.56 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate is sourced from PubChem (CID 166747683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).