heptane;hydrate

C7H18O — CID 57468513

IUPACheptane;hydrate
SMILESCCCCCCC.O
InChIInChI=1S/C7H16.H2O/c1-3-5-7-6-4-2;/h3-7H2,1-2H3;1H2
InChIKeyDZVVLBSDPBGJEM-UHFFFAOYSA-N
MW118.22 g/mol
LogP2.15
Rot. Bonds4

About heptane;hydrate

heptane;hydrate (PubChem CID 57468513) has the molecular formula C7H18O and a molecular weight of 118.22 g/mol. Its IUPAC name is heptane;hydrate.

Molecular Properties

Compound Nameheptane;hydrate
PubChem CID57468513
Molecular FormulaC7H18O
Molecular Weight118.22 g/mol
Exact Mass118.14
IUPAC Nameheptane;hydrate
SMILESCCCCCCC.O
InChIInChI=1S/C7H16.H2O/c1-3-5-7-6-4-2;/h3-7H2,1-2H3;1H2
InChIKeyDZVVLBSDPBGJEM-UHFFFAOYSA-N
XLogP2.15
TPSA31.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dohexacontane
CID 522644
hexadecane;pentadecane
CID 159687875
dooctacontane
CID 522649
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
hexane;tetrahydrate
CID 174107213
decane;heptane
CID 159049036
henoctacontane
CID 22086342
CID 161246447
CID 161246447
triacontane
CID 12535
dictane
CID 19848341
heptahectane
CID 123338944

Frequently Asked Questions

What is the IUPAC name of heptane;hydrate?
The IUPAC name of heptane;hydrate (CID 57468513) is heptane;hydrate.
What is the SMILES notation for heptane;hydrate?
The canonical SMILES for heptane;hydrate is CCCCCCC.O.
What is the InChIKey of heptane;hydrate?
The InChIKey is DZVVLBSDPBGJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16.H2O/c1-3-5-7-6-4-2;/h3-7H2,1-2H3;1H2.
What are the key properties of heptane;hydrate?
heptane;hydrate has a molecular weight of 118.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptane;hydrate is sourced from PubChem (CID 57468513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).