(3S)-3,7-dimethyloct-6-enoate

C10H17O2- — CID 6999954

IUPAC(3S)-3,7-dimethyloct-6-enoate
SMILESCC(C)=CCC[C@H](C)CC(=O)[O-]
InChIInChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1
InChIKeyGJWSUKYXUMVMGX-VIFPVBQESA-M
MW169.24 g/mol
LogP1.51
Rot. Bonds5

About (3S)-3,7-dimethyloct-6-enoate

(3S)-3,7-dimethyloct-6-enoate (PubChem CID 6999954) has the molecular formula C10H17O2- and a molecular weight of 169.24 g/mol. Its IUPAC name is (3S)-3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name(3S)-3,7-dimethyloct-6-enoate
PubChem CID6999954
Molecular FormulaC10H17O2-
Molecular Weight169.24 g/mol
Exact Mass169.12
IUPAC Name(3S)-3,7-dimethyloct-6-enoate
SMILESCC(C)=CCC[C@H](C)CC(=O)[O-]
InChIInChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1
InChIKeyGJWSUKYXUMVMGX-VIFPVBQESA-M
XLogP1.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 51.51
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-6-enoate?
The IUPAC name of (3S)-3,7-dimethyloct-6-enoate (CID 6999954) is (3S)-3,7-dimethyloct-6-enoate.
What is the SMILES notation for (3S)-3,7-dimethyloct-6-enoate?
The canonical SMILES for (3S)-3,7-dimethyloct-6-enoate is CC(C)=CCC[C@H](C)CC(=O)[O-].
What is the InChIKey of (3S)-3,7-dimethyloct-6-enoate?
The InChIKey is GJWSUKYXUMVMGX-VIFPVBQESA-M. The full InChI is InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/p-1/t9-/m0/s1.
What are the key properties of (3S)-3,7-dimethyloct-6-enoate?
(3S)-3,7-dimethyloct-6-enoate has a molecular weight of 169.24 g/mol, XLogP of 1.51, 5 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-enoate is sourced from PubChem (CID 6999954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).