[(3S)-3,7-dimethyloct-7-enyl] butanoate

C14H26O2 — CID 71587790

IUPAC[(3S)-3,7-dimethyloct-7-enyl] butanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)CCC
InChIInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3/t13-/m0/s1
InChIKeyPYGYQOOIXMJQOJ-ZDUSSCGKSA-N
MW226.36 g/mol
LogP4.10
Rot. Bonds9

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

[(3S)-3,7-dimethyloct-7-enyl] butanoate (PubChem CID 71587790) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-7-enyl] butanoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-7-enyl] butanoate
PubChem CID71587790
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(3S)-3,7-dimethyloct-7-enyl] butanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)CCC
InChIInChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3/t13-/m0/s1
InChIKeyPYGYQOOIXMJQOJ-ZDUSSCGKSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
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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Frequently Asked Questions

What is the IUPAC name of [(3S)-3,7-dimethyloct-7-enyl] butanoate?
The IUPAC name of [(3S)-3,7-dimethyloct-7-enyl] butanoate (CID 71587790) is [(3S)-3,7-dimethyloct-7-enyl] butanoate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-7-enyl] butanoate?
The canonical SMILES for [(3S)-3,7-dimethyloct-7-enyl] butanoate is C=C(C)CCC[C@H](C)CCOC(=O)CCC.
What is the InChIKey of [(3S)-3,7-dimethyloct-7-enyl] butanoate?
The InChIKey is PYGYQOOIXMJQOJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h13H,2,5-11H2,1,3-4H3/t13-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-7-enyl] butanoate?
[(3S)-3,7-dimethyloct-7-enyl] butanoate has a molecular weight of 226.36 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,7-dimethyloct-7-enyl] butanoate is sourced from PubChem (CID 71587790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).