heptan-3-one;propan-2-ol

C10H22O2 — CID 22766077

IUPACheptan-3-one;propan-2-ol
SMILESCC(C)O.CCCCC(=O)CC
InChIInChI=1S/C7H14O.C3H8O/c1-3-5-6-7(8)4-2;1-3(2)4/h3-6H2,1-2H3;3-4H,1-2H3
InChIKeySCHVLWGIHORDFS-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.54
Rot. Bonds4

About heptan-3-one;propan-2-ol

heptan-3-one;propan-2-ol (PubChem CID 22766077) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is heptan-3-one;propan-2-ol.

Molecular Properties

Compound Nameheptan-3-one;propan-2-ol
PubChem CID22766077
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Nameheptan-3-one;propan-2-ol
SMILESCC(C)O.CCCCC(=O)CC
InChIInChI=1S/C7H14O.C3H8O/c1-3-5-6-7(8)4-2;1-3(2)4/h3-6H2,1-2H3;3-4H,1-2H3
InChIKeySCHVLWGIHORDFS-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of heptan-3-one;propan-2-ol?
The IUPAC name of heptan-3-one;propan-2-ol (CID 22766077) is heptan-3-one;propan-2-ol.
What is the SMILES notation for heptan-3-one;propan-2-ol?
The canonical SMILES for heptan-3-one;propan-2-ol is CC(C)O.CCCCC(=O)CC.
What is the InChIKey of heptan-3-one;propan-2-ol?
The InChIKey is SCHVLWGIHORDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C3H8O/c1-3-5-6-7(8)4-2;1-3(2)4/h3-6H2,1-2H3;3-4H,1-2H3.
What are the key properties of heptan-3-one;propan-2-ol?
heptan-3-one;propan-2-ol has a molecular weight of 174.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-3-one;propan-2-ol is sourced from PubChem (CID 22766077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).