[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate

C20H36O2 — CID 93482944

IUPAC[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)C[C@H](C)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3/t18-,19+/m0/s1
InChIKeyHUZXZYWMBWQTNX-RBUKOAKNSA-N
MW308.51 g/mol
LogP6.07
Rot. Bonds11

About [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate

[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate (PubChem CID 93482944) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate
PubChem CID93482944
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate
SMILESCC(C)=CCC[C@H](C)CCOC(=O)C[C@H](C)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3/t18-,19+/m0/s1
InChIKeyHUZXZYWMBWQTNX-RBUKOAKNSA-N
XLogP6.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellyl Acetate
CID 9017
Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl isobutyrate
CID 60985
Citronellyl valerate
CID 61416
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
Citronellyl isovalerate
CID 111440
Citronellol acetate, (S)-
CID 6999975

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate?
The IUPAC name of [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate (CID 93482944) is [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate?
The canonical SMILES for [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate is CC(C)=CCC[C@H](C)CCOC(=O)C[C@H](C)CCC=C(C)C.
What is the InChIKey of [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate?
The InChIKey is HUZXZYWMBWQTNX-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H36O2/c1-16(2)9-7-11-18(5)13-14-22-20(21)15-19(6)12-8-10-17(3)4/h9-10,18-19H,7-8,11-15H2,1-6H3/t18-,19+/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate?
[(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate has a molecular weight of 308.51 g/mol, XLogP of 6.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-6-enyl] (3R)-3,7-dimethyloct-6-enoate is sourced from PubChem (CID 93482944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).