hexadecakis(pentane);dihydrate

C80H196O2 — CID 173099119

IUPAChexadecakis(pentane);dihydrate
SMILESCCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.O.O
InChIInChI=1S/16C5H12.2H2O/c16*1-3-5-4-2;;/h16*3-5H2,1-2H3;2*1H2
InChIKeyYEZBMCVEVNCQAH-UHFFFAOYSA-N
MW1190.45 g/mol
LogP33.49
Rot. Bonds32

About hexadecakis(pentane);dihydrate

hexadecakis(pentane);dihydrate (PubChem CID 173099119) has the molecular formula C80H196O2 and a molecular weight of 1190.45 g/mol. Its IUPAC name is hexadecakis(pentane);dihydrate.

Molecular Properties

Compound Namehexadecakis(pentane);dihydrate
PubChem CID173099119
Molecular FormulaC80H196O2
Molecular Weight1190.45 g/mol
Exact Mass1189.52
IUPAC Namehexadecakis(pentane);dihydrate
SMILESCCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.O.O
InChIInChI=1S/16C5H12.2H2O/c16*1-3-5-4-2;;/h16*3-5H2,1-2H3;2*1H2
InChIKeyYEZBMCVEVNCQAH-UHFFFAOYSA-N
XLogP33.49
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001190.45
LogP ≤ 533.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 157215984
CID 157215984
pentane;stannane
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methane;pentane;propane
CID 169428492
heptane;hydrate
CID 57468513
ethene;pentane
CID 54525676
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CID 174388697

Frequently Asked Questions

What is the IUPAC name of hexadecakis(pentane);dihydrate?
The IUPAC name of hexadecakis(pentane);dihydrate (CID 173099119) is hexadecakis(pentane);dihydrate.
What is the SMILES notation for hexadecakis(pentane);dihydrate?
The canonical SMILES for hexadecakis(pentane);dihydrate is CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.CCCCC.O.O.
What is the InChIKey of hexadecakis(pentane);dihydrate?
The InChIKey is YEZBMCVEVNCQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/16C5H12.2H2O/c16*1-3-5-4-2;;/h16*3-5H2,1-2H3;2*1H2.
What are the key properties of hexadecakis(pentane);dihydrate?
hexadecakis(pentane);dihydrate has a molecular weight of 1190.45 g/mol, XLogP of 33.49, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecakis(pentane);dihydrate is sourced from PubChem (CID 173099119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).