2-methylhexane;dihydrate

C7H20O2 — CID 155319003

IUPAC2-methylhexane;dihydrate
SMILESCCCCC(C)C.O.O
InChIInChI=1S/C7H16.2H2O/c1-4-5-6-7(2)3;;/h7H,4-6H2,1-3H3;2*1H2
InChIKeyOBIUZIVSMPNSPR-UHFFFAOYSA-N
MW136.24 g/mol
LogP1.18
Rot. Bonds3

About 2-methylhexane;dihydrate

2-methylhexane;dihydrate (PubChem CID 155319003) has the molecular formula C7H20O2 and a molecular weight of 136.24 g/mol. Its IUPAC name is 2-methylhexane;dihydrate.

Molecular Properties

Compound Name2-methylhexane;dihydrate
PubChem CID155319003
Molecular FormulaC7H20O2
Molecular Weight136.24 g/mol
Exact Mass136.15
IUPAC Name2-methylhexane;dihydrate
SMILESCCCCC(C)C.O.O
InChIInChI=1S/C7H16.2H2O/c1-4-5-6-7(2)3;;/h7H,4-6H2,1-3H3;2*1H2
InChIKeyOBIUZIVSMPNSPR-UHFFFAOYSA-N
XLogP1.18
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.24
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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2-methylhexane;hydrochloride
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CID 91544051
CID 91544051
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ethane;2-methylhexane;propane
CID 144516512
methane;2-methylbutane;2-methylhexane
CID 167665387
2-methyltricosane;hydrate
CID 172783998
cobalt;2-methylheptane
CID 175521472
mercury;2-methylheptane
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2-methylpentaoctacontane
CID 90745672
bis(2-methylheptane);propane
CID 158714851
2-methyltetratriacontane
CID 14275207

Frequently Asked Questions

What is the IUPAC name of 2-methylhexane;dihydrate?
The IUPAC name of 2-methylhexane;dihydrate (CID 155319003) is 2-methylhexane;dihydrate.
What is the SMILES notation for 2-methylhexane;dihydrate?
The canonical SMILES for 2-methylhexane;dihydrate is CCCCC(C)C.O.O.
What is the InChIKey of 2-methylhexane;dihydrate?
The InChIKey is OBIUZIVSMPNSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.2H2O/c1-4-5-6-7(2)3;;/h7H,4-6H2,1-3H3;2*1H2.
What are the key properties of 2-methylhexane;dihydrate?
2-methylhexane;dihydrate has a molecular weight of 136.24 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexane;dihydrate is sourced from PubChem (CID 155319003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).