2,4-dimethylheptan-4-olate

C9H19O- — CID 58624964

IUPAC2,4-dimethylheptan-4-olate
SMILESCCCC(C)([O-])CC(C)C
InChIInChI=1S/C9H19O/c1-5-6-9(4,10)7-8(2)3/h8H,5-7H2,1-4H3/q-1
InChIKeyWXPTYEFTNRSUID-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.95
Rot. Bonds4

About 2,4-dimethylheptan-4-olate

2,4-dimethylheptan-4-olate (PubChem CID 58624964) has the molecular formula C9H19O- and a molecular weight of 143.25 g/mol. Its IUPAC name is 2,4-dimethylheptan-4-olate.

Molecular Properties

Compound Name2,4-dimethylheptan-4-olate
PubChem CID58624964
Molecular FormulaC9H19O-
Molecular Weight143.25 g/mol
Exact Mass143.14
IUPAC Name2,4-dimethylheptan-4-olate
SMILESCCCC(C)([O-])CC(C)C
InChIInChI=1S/C9H19O/c1-5-6-9(4,10)7-8(2)3/h8H,5-7H2,1-4H3/q-1
InChIKeyWXPTYEFTNRSUID-UHFFFAOYSA-N
XLogP1.95
TPSA23.06 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4S)-2,4-dimethyl-4-propan-2-ylheptane
CID 58432708
3,5-dimethyl-3-propylhexan-2-ol
CID 20501854
2,4-dimethyl-4-propyloctane
CID 57491235
4,7-dimethyldec-5-yne-4,7-diol;2,4,7,9-tetramethyldec-5-yne-4,7-diol
CID 160526423
sodium 2-methylpentan-2-olate
CID 23694755
tetrakis(2-methylpentan-2-olate);titanium(4+)
CID 22496813
2,2,4,5,6,6-hexamethylnonane
CID 123538800
(2,6-dimethyl-4-propylheptan-4-yl)oxysilane
CID 123437790
3,5,5-trimethyloctan-2-amine
CID 123362443
pentacontane;2,2,4-trimethylpentane
CID 174882537
2,4,4,6-tetramethyl-5-propyloctane
CID 123721040
4,4,6-trimethylnonane-5-thiol
CID 166952501

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylheptan-4-olate?
The IUPAC name of 2,4-dimethylheptan-4-olate (CID 58624964) is 2,4-dimethylheptan-4-olate.
What is the SMILES notation for 2,4-dimethylheptan-4-olate?
The canonical SMILES for 2,4-dimethylheptan-4-olate is CCCC(C)([O-])CC(C)C.
What is the InChIKey of 2,4-dimethylheptan-4-olate?
The InChIKey is WXPTYEFTNRSUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19O/c1-5-6-9(4,10)7-8(2)3/h8H,5-7H2,1-4H3/q-1.
What are the key properties of 2,4-dimethylheptan-4-olate?
2,4-dimethylheptan-4-olate has a molecular weight of 143.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylheptan-4-olate is sourced from PubChem (CID 58624964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).