heptan-2-ol

C7H16O — CID 10976

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

About heptan-2-ol

heptan-2-ol (PubChem CID 10976) has the molecular formula C7H16O and a molecular weight of 116.20 g/mol. Its IUPAC name is heptan-2-ol.

Molecular Properties

Compound Nameheptan-2-ol
PubChem CID10976
Molecular FormulaC7H16O
Molecular Weight116.20 g/mol
Exact Mass116.12
IUPAC Nameheptan-2-ol
SMILESCCCCCC(C)O
InChIInChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3
InChIKeyCETWDUZRCINIHU-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

Computed Properties (RDKit)

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

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Related Compounds

1-Hexanol
CID 8103
2-Octanol
CID 20083
Heptanol
CID 8129
2-Hexanol
CID 12297
3-Heptanol
CID 11520
3-Hexanol
CID 12178
(+-)-2-Undecanol
CID 15448
Cyclododecanol
CID 15595
3-Octanol
CID 11527
3-Decanol
CID 519158
2-Nonanol
CID 12367
3-Nonanol
CID 12216

Frequently Asked Questions

What is the IUPAC name of heptan-2-ol?
The IUPAC name of heptan-2-ol (CID 10976) is heptan-2-ol.
What is the SMILES notation for heptan-2-ol?
The canonical SMILES for heptan-2-ol is CCCCCC(C)O.
What is the InChIKey of heptan-2-ol?
The InChIKey is CETWDUZRCINIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3.
What are the key properties of heptan-2-ol?
heptan-2-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-2-ol is sourced from PubChem (CID 10976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).