5-methylhexanoic acid;4-methylpentan-1-ol

C13H28O3 — CID 87646285

IUPAC5-methylhexanoic acid;4-methylpentan-1-ol
SMILESCC(C)CCCC(=O)O.CC(C)CCCO
InChIInChI=1S/C7H14O2.C6H14O/c1-6(2)4-3-5-7(8)9;1-6(2)4-3-5-7/h6H,3-5H2,1-2H3,(H,8,9);6-7H,3-5H2,1-2H3
InChIKeyRDYTVYJQCNTFDU-UHFFFAOYSA-N
MW232.36 g/mol
LogP3.31
Rot. Bonds7

About 5-methylhexanoic acid;4-methylpentan-1-ol

5-methylhexanoic acid;4-methylpentan-1-ol (PubChem CID 87646285) has the molecular formula C13H28O3 and a molecular weight of 232.36 g/mol. Its IUPAC name is 5-methylhexanoic acid;4-methylpentan-1-ol.

Molecular Properties

Compound Name5-methylhexanoic acid;4-methylpentan-1-ol
PubChem CID87646285
Molecular FormulaC13H28O3
Molecular Weight232.36 g/mol
Exact Mass232.20
IUPAC Name5-methylhexanoic acid;4-methylpentan-1-ol
SMILESCC(C)CCCC(=O)O.CC(C)CCCO
InChIInChI=1S/C7H14O2.C6H14O/c1-6(2)4-3-5-7(8)9;1-6(2)4-3-5-7/h6H,3-5H2,1-2H3,(H,8,9);6-7H,3-5H2,1-2H3
InChIKeyRDYTVYJQCNTFDU-UHFFFAOYSA-N
XLogP3.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

decanedioic acid;bis(6-methylheptan-1-ol)
CID 175516385
6-methylheptanoic acid;vanadium
CID 174623955
λ2-plumbane;6-methylheptanoic acid
CID 175289081
gadolinium;tris(6-methylheptanoic acid)
CID 176895771
16-methylheptadecanoic acid
CID 87200881
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
1-hydroxy-8-methylnonan-4-one
CID 87402189
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
sodium;hydride;6-methylheptanoic acid
CID 174475906
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(6-methylheptanoic acid)
CID 173062766

Frequently Asked Questions

What is the IUPAC name of 5-methylhexanoic acid;4-methylpentan-1-ol?
The IUPAC name of 5-methylhexanoic acid;4-methylpentan-1-ol (CID 87646285) is 5-methylhexanoic acid;4-methylpentan-1-ol.
What is the SMILES notation for 5-methylhexanoic acid;4-methylpentan-1-ol?
The canonical SMILES for 5-methylhexanoic acid;4-methylpentan-1-ol is CC(C)CCCC(=O)O.CC(C)CCCO.
What is the InChIKey of 5-methylhexanoic acid;4-methylpentan-1-ol?
The InChIKey is RDYTVYJQCNTFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2.C6H14O/c1-6(2)4-3-5-7(8)9;1-6(2)4-3-5-7/h6H,3-5H2,1-2H3,(H,8,9);6-7H,3-5H2,1-2H3.
What are the key properties of 5-methylhexanoic acid;4-methylpentan-1-ol?
5-methylhexanoic acid;4-methylpentan-1-ol has a molecular weight of 232.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhexanoic acid;4-methylpentan-1-ol is sourced from PubChem (CID 87646285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).