2-methylheptan-3-one;hydrate

C8H18O2 — CID 176897102

IUPAC2-methylheptan-3-one;hydrate
SMILESCCCCC(=O)C(C)C.O
InChIInChI=1S/C8H16O.H2O/c1-4-5-6-8(9)7(2)3;/h7H,4-6H2,1-3H3;1H2
InChIKeyNWIAGLORZKWPFN-UHFFFAOYSA-N
MW146.23 g/mol
LogP1.58
Rot. Bonds4

About 2-methylheptan-3-one;hydrate

2-methylheptan-3-one;hydrate (PubChem CID 176897102) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is 2-methylheptan-3-one;hydrate.

Molecular Properties

Compound Name2-methylheptan-3-one;hydrate
PubChem CID176897102
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name2-methylheptan-3-one;hydrate
SMILESCCCCC(=O)C(C)C.O
InChIInChI=1S/C8H16O.H2O/c1-4-5-6-8(9)7(2)3;/h7H,4-6H2,1-3H3;1H2
InChIKeyNWIAGLORZKWPFN-UHFFFAOYSA-N
XLogP1.58
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methylhexadecan-3-one
CID 58030381
3-methylbutan-2-one;tris(2-methylheptan-3-one);2-methylhexan-3-one;2-methylpentan-3-one
CID 159112231
(6S)-2,6-dimethyldecan-3-one
CID 71584493
(7Z,11Z,15Z,19Z)-2-methylpentacosa-7,11,15,19-tetraen-3-one
CID 140679119
(4S)-4-methylnonan-5-one;(4R)-4-methylnonan-5-one
CID 162100012
1,1-diiodohexan-2-one
CID 12616826
6-bromo-2-methylhexan-3-one
CID 12643721
(E)-2-methyldodec-8-en-3-one
CID 176585053
7-amino-2-methyldecan-3-one
CID 89188479
2-methyl-3-oxoheptanal
CID 89327816
12-methyltridecane-3,4,11-trione
CID 22953560
2,19-dimethylhenicosane-3,18-dione
CID 138498522

Frequently Asked Questions

What is the IUPAC name of 2-methylheptan-3-one;hydrate?
The IUPAC name of 2-methylheptan-3-one;hydrate (CID 176897102) is 2-methylheptan-3-one;hydrate.
What is the SMILES notation for 2-methylheptan-3-one;hydrate?
The canonical SMILES for 2-methylheptan-3-one;hydrate is CCCCC(=O)C(C)C.O.
What is the InChIKey of 2-methylheptan-3-one;hydrate?
The InChIKey is NWIAGLORZKWPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O.H2O/c1-4-5-6-8(9)7(2)3;/h7H,4-6H2,1-3H3;1H2.
What are the key properties of 2-methylheptan-3-one;hydrate?
2-methylheptan-3-one;hydrate has a molecular weight of 146.23 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylheptan-3-one;hydrate is sourced from PubChem (CID 176897102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).