acetic acid;2,2,4-trimethylpentane;hydrate

C10H24O3 — CID 159555520

IUPACacetic acid;2,2,4-trimethylpentane;hydrate
SMILESCC(=O)O.CC(C)CC(C)(C)C.O
InChIInChI=1S/C8H18.C2H4O2.H2O/c1-7(2)6-8(3,4)5;1-2(3)4;/h7H,6H2,1-5H3;1H3,(H,3,4);1H2
InChIKeyMFYCANBBTCYJQQ-UHFFFAOYSA-N
MW192.30 g/mol
LogP2.34
Rot. Bonds1

About acetic acid;2,2,4-trimethylpentane;hydrate

acetic acid;2,2,4-trimethylpentane;hydrate (PubChem CID 159555520) has the molecular formula C10H24O3 and a molecular weight of 192.30 g/mol. Its IUPAC name is acetic acid;2,2,4-trimethylpentane;hydrate.

Molecular Properties

Compound Nameacetic acid;2,2,4-trimethylpentane;hydrate
PubChem CID159555520
Molecular FormulaC10H24O3
Molecular Weight192.30 g/mol
Exact Mass192.17
IUPAC Nameacetic acid;2,2,4-trimethylpentane;hydrate
SMILESCC(=O)O.CC(C)CC(C)(C)C.O
InChIInChI=1S/C8H18.C2H4O2.H2O/c1-7(2)6-8(3,4)5;1-2(3)4;/h7H,6H2,1-5H3;1H3,(H,3,4);1H2
InChIKeyMFYCANBBTCYJQQ-UHFFFAOYSA-N
XLogP2.34
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-hydroxyacetamide;2,2,4-trimethylpentane
CID 153344333
2,4,4-trimethylpentanal;2,2,4-trimethylpentane
CID 172777004
3,3,5-trimethylhexan-2-one
CID 2776079
3,5,5-trimethyl-3-(2-methylpropyl)hexan-2-one
CID 130306251
2,3-bis(4,4-dimethylpentan-2-yl)butanedioic acid
CID 151564398
acetic acid;5,7,7-trimethyloctanoic acid
CID 162192888
acetic acid;2-methylbutane
CID 172862544
2,3-ditert-butyl-2,3-bis(2-methylpropyl)butanedioic acid
CID 118610937
azane;furan-2,5-dione;2,2,4-trimethylpentane
CID 170852244
(2R)-2-acetamido-2,4-dimethylpentanoic acid
CID 22858890
(2S)-2-amino-4,4-dimethylpentanoic acid;(2S)-2-amino-4-methylpentanoic acid
CID 18635634
4-methyl-2-(methylamino)-2-(2-methylpropyl)pentanoic acid
CID 114868050

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,2,4-trimethylpentane;hydrate?
The IUPAC name of acetic acid;2,2,4-trimethylpentane;hydrate (CID 159555520) is acetic acid;2,2,4-trimethylpentane;hydrate.
What is the SMILES notation for acetic acid;2,2,4-trimethylpentane;hydrate?
The canonical SMILES for acetic acid;2,2,4-trimethylpentane;hydrate is CC(=O)O.CC(C)CC(C)(C)C.O.
What is the InChIKey of acetic acid;2,2,4-trimethylpentane;hydrate?
The InChIKey is MFYCANBBTCYJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C2H4O2.H2O/c1-7(2)6-8(3,4)5;1-2(3)4;/h7H,6H2,1-5H3;1H3,(H,3,4);1H2.
What are the key properties of acetic acid;2,2,4-trimethylpentane;hydrate?
acetic acid;2,2,4-trimethylpentane;hydrate has a molecular weight of 192.30 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,2,4-trimethylpentane;hydrate is sourced from PubChem (CID 159555520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).