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

C14H26O2 — CID 23616651

IUPAC[(3R)-3,7-dimethyloct-6-enyl] butanoate
SMILESCCCC(=O)OCC[C@H](C)CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1
InChIKeyXQPZQXTWYZAXAK-CYBMUJFWSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds8

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

[(3R)-3,7-dimethyloct-6-enyl] butanoate (PubChem CID 23616651) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(3R)-3,7-dimethyloct-6-enyl] butanoate.

Molecular Properties

Compound Name[(3R)-3,7-dimethyloct-6-enyl] butanoate
PubChem CID23616651
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(3R)-3,7-dimethyloct-6-enyl] butanoate
SMILESCCCC(=O)OCC[C@H](C)CCC=C(C)C
InChIInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1
InChIKeyXQPZQXTWYZAXAK-CYBMUJFWSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.10
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

1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
3,7-dimethyloct-6-enyl 3-methylbut-3-enoate
CID 21156119
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
3,7-dimethyloct-6-enyl 2-oxohexadecanoate
CID 12965186
3,7-dimethyloct-6-enyl 4-(2-hydroxyphenyl)pentanoate
CID 142486298
8,12-dimethyltridec-11-en-4-one
CID 71359316

Frequently Asked Questions

What is the IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] butanoate?
The IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] butanoate (CID 23616651) is [(3R)-3,7-dimethyloct-6-enyl] butanoate.
What is the SMILES notation for [(3R)-3,7-dimethyloct-6-enyl] butanoate?
The canonical SMILES for [(3R)-3,7-dimethyloct-6-enyl] butanoate is CCCC(=O)OCC[C@H](C)CCC=C(C)C.
What is the InChIKey of [(3R)-3,7-dimethyloct-6-enyl] butanoate?
The InChIKey is XQPZQXTWYZAXAK-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3/t13-/m1/s1.
What are the key properties of [(3R)-3,7-dimethyloct-6-enyl] butanoate?
[(3R)-3,7-dimethyloct-6-enyl] butanoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,7-dimethyloct-6-enyl] butanoate is sourced from PubChem (CID 23616651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).