2,6-dimethylheptanoate

C9H17O2- — CID 53436705

IUPAC2,6-dimethylheptanoate
SMILESCC(C)CCCC(C)C(=O)[O-]
InChIInChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyMDAPKSVKYITQHQ-UHFFFAOYSA-M
MW157.23 g/mol
LogP1.20
Rot. Bonds5

About 2,6-dimethylheptanoate

2,6-dimethylheptanoate (PubChem CID 53436705) has the molecular formula C9H17O2- and a molecular weight of 157.23 g/mol. Its IUPAC name is 2,6-dimethylheptanoate.

Molecular Properties

Compound Name2,6-dimethylheptanoate
PubChem CID53436705
Molecular FormulaC9H17O2-
Molecular Weight157.23 g/mol
Exact Mass157.12
IUPAC Name2,6-dimethylheptanoate
SMILESCC(C)CCCC(C)C(=O)[O-]
InChIInChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1
InChIKeyMDAPKSVKYITQHQ-UHFFFAOYSA-M
XLogP1.20
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.23
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylheptanoate?
The IUPAC name of 2,6-dimethylheptanoate (CID 53436705) is 2,6-dimethylheptanoate.
What is the SMILES notation for 2,6-dimethylheptanoate?
The canonical SMILES for 2,6-dimethylheptanoate is CC(C)CCCC(C)C(=O)[O-].
What is the InChIKey of 2,6-dimethylheptanoate?
The InChIKey is MDAPKSVKYITQHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2/c1-7(2)5-4-6-8(3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11)/p-1.
What are the key properties of 2,6-dimethylheptanoate?
2,6-dimethylheptanoate has a molecular weight of 157.23 g/mol, XLogP of 1.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylheptanoate is sourced from PubChem (CID 53436705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).