[(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate

C14H26O2 — CID 71587859

IUPAC[(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)C(C)C
InChIInChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3/t13-/m0/s1
InChIKeyKHCGLDOOFYZQKU-ZDUSSCGKSA-N
MW226.36 g/mol
LogP3.96
Rot. Bonds8

About [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate

[(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate (PubChem CID 71587859) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate
PubChem CID71587859
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name[(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate
SMILESC=C(C)CCC[C@H](C)CCOC(=O)C(C)C
InChIInChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3/t13-/m0/s1
InChIKeyKHCGLDOOFYZQKU-ZDUSSCGKSA-N
XLogP3.96
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 ≤ 53.96
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] 2-methylpropanoate?
The IUPAC name of [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate (CID 71587859) is [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate.
What is the SMILES notation for [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate?
The canonical SMILES for [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate is C=C(C)CCC[C@H](C)CCOC(=O)C(C)C.
What is the InChIKey of [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate?
The InChIKey is KHCGLDOOFYZQKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h12-13H,1,6-10H2,2-5H3/t13-/m0/s1.
What are the key properties of [(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate?
[(3S)-3,7-dimethyloct-7-enyl] 2-methylpropanoate has a molecular weight of 226.36 g/mol, XLogP of 3.96, 8 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] 2-methylpropanoate is sourced from PubChem (CID 71587859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).