heptane

C7H16 — CID 8900

IUPACheptane
SMILESCCCCCCC
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKeyIMNFDUFMRHMDMM-UHFFFAOYSA-N
MW100.20 g/mol
LogP2.98
Rot. Bonds4

About heptane

heptane (PubChem CID 8900) has the molecular formula C7H16 and a molecular weight of 100.20 g/mol. Its IUPAC name is heptane.

Molecular Properties

Compound Nameheptane
PubChem CID8900
Molecular FormulaC7H16
Molecular Weight100.20 g/mol
Exact Mass100.13
IUPAC Nameheptane
SMILESCCCCCCC
InChIInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
InChIKeyIMNFDUFMRHMDMM-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.20
LogP ≤ 52.98
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

Decane
CID 15600
Octane
CID 356
Nonane
CID 8141
Undecane
CID 14257
Tridecane
CID 12388
Dodecane
CID 8182
Tetradecane
CID 12389
(2H18)Octane
CID 519375
Heptane-d16
CID 524600
Mercury, diheptyl-
CID 40070
(~2~H_20_)Nonane
CID 16212983
Decane-d22
CID 2733135

Frequently Asked Questions

What is the IUPAC name of heptane?
The IUPAC name of heptane (CID 8900) is heptane.
What is the SMILES notation for heptane?
The canonical SMILES for heptane is CCCCCCC.
What is the InChIKey of heptane?
The InChIKey is IMNFDUFMRHMDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3.
What are the key properties of heptane?
heptane has a molecular weight of 100.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptane is sourced from PubChem (CID 8900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).