heptane;methanol;propan-2-one;hydrate

C11H28O3 — CID 174653292

IUPACheptane;methanol;propan-2-one;hydrate
SMILESCC(C)=O.CCCCCCC.CO.O
InChIInChI=1S/C7H16.C3H6O.CH4O.H2O/c1-3-5-7-6-4-2;1-3(2)4;1-2;/h3-7H2,1-2H3;1-2H3;2H,1H3;1H2
InChIKeyGZMZRZXIQQWHDD-UHFFFAOYSA-N
MW208.34 g/mol
LogP2.36
Rot. Bonds4

About heptane;methanol;propan-2-one;hydrate

heptane;methanol;propan-2-one;hydrate (PubChem CID 174653292) has the molecular formula C11H28O3 and a molecular weight of 208.34 g/mol. Its IUPAC name is heptane;methanol;propan-2-one;hydrate.

Molecular Properties

Compound Nameheptane;methanol;propan-2-one;hydrate
PubChem CID174653292
Molecular FormulaC11H28O3
Molecular Weight208.34 g/mol
Exact Mass208.20
IUPAC Nameheptane;methanol;propan-2-one;hydrate
SMILESCC(C)=O.CCCCCCC.CO.O
InChIInChI=1S/C7H16.C3H6O.CH4O.H2O/c1-3-5-7-6-4-2;1-3(2)4;1-2;/h3-7H2,1-2H3;1-2H3;2H,1H3;1H2
InChIKeyGZMZRZXIQQWHDD-UHFFFAOYSA-N
XLogP2.36
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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hexadecanoic acid;propan-2-one
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Frequently Asked Questions

What is the IUPAC name of heptane;methanol;propan-2-one;hydrate?
The IUPAC name of heptane;methanol;propan-2-one;hydrate (CID 174653292) is heptane;methanol;propan-2-one;hydrate.
What is the SMILES notation for heptane;methanol;propan-2-one;hydrate?
The canonical SMILES for heptane;methanol;propan-2-one;hydrate is CC(C)=O.CCCCCCC.CO.O.
What is the InChIKey of heptane;methanol;propan-2-one;hydrate?
The InChIKey is GZMZRZXIQQWHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.C3H6O.CH4O.H2O/c1-3-5-7-6-4-2;1-3(2)4;1-2;/h3-7H2,1-2H3;1-2H3;2H,1H3;1H2.
What are the key properties of heptane;methanol;propan-2-one;hydrate?
heptane;methanol;propan-2-one;hydrate has a molecular weight of 208.34 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;methanol;propan-2-one;hydrate is sourced from PubChem (CID 174653292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).