heptan-4-ol

C7H16O — CID 11513

IUPACheptan-4-ol
SMILESCCCC(O)CCC
InChIInChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyYVBCULSIZWMTFY-UHFFFAOYSA-N
MW116.20 g/mol
LogP1.95
Rot. Bonds4

About heptan-4-ol

heptan-4-ol (PubChem CID 11513) has the molecular formula C7H16O and a molecular weight of 116.20 g/mol. Its IUPAC name is heptan-4-ol.

Molecular Properties

Compound Nameheptan-4-ol
PubChem CID11513
Molecular FormulaC7H16O
Molecular Weight116.20 g/mol
Exact Mass116.12
IUPAC Nameheptan-4-ol
SMILESCCCC(O)CCC
InChIInChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3
InChIKeyYVBCULSIZWMTFY-UHFFFAOYSA-N
XLogP1.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of heptan-4-ol?
The IUPAC name of heptan-4-ol (CID 11513) is heptan-4-ol.
What is the SMILES notation for heptan-4-ol?
The canonical SMILES for heptan-4-ol is CCCC(O)CCC.
What is the InChIKey of heptan-4-ol?
The InChIKey is YVBCULSIZWMTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O/c1-3-5-7(8)6-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of heptan-4-ol?
heptan-4-ol has a molecular weight of 116.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-ol is sourced from PubChem (CID 11513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).