3-hydroxyhexanoic acid;methane

C7H16O3 — CID 175209406

IUPAC3-hydroxyhexanoic acid;methane
SMILESC.CCCC(O)CC(=O)O
InChIInChI=1S/C6H12O3.CH4/c1-2-3-5(7)4-6(8)9;/h5,7H,2-4H2,1H3,(H,8,9);1H4
InChIKeyHIMHVXZDLFEGNW-UHFFFAOYSA-N
MW148.20 g/mol
LogP1.26
Rot. Bonds4

About 3-hydroxyhexanoic acid;methane

3-hydroxyhexanoic acid;methane (PubChem CID 175209406) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is 3-hydroxyhexanoic acid;methane.

Molecular Properties

Compound Name3-hydroxyhexanoic acid;methane
PubChem CID175209406
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name3-hydroxyhexanoic acid;methane
SMILESC.CCCC(O)CC(=O)O
InChIInChI=1S/C6H12O3.CH4/c1-2-3-5(7)4-6(8)9;/h5,7H,2-4H2,1H3,(H,8,9);1H4
InChIKeyHIMHVXZDLFEGNW-UHFFFAOYSA-N
XLogP1.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxyoctanoic acid
CID 159718411
3-hydroxyoctadecanoic acid
CID 158545826
3-hydroxytetracosanoic acid
CID 5312781
2-hydroxypentanoic acid;3-hydroxypentanoic acid
CID 158404048
3-hydroxybutanoic acid;3-hydroxydecanoic acid;3-hydroxydodecanoic acid;3-hydroxyheptanoic acid;3-hydroxyhexanoic acid;3-hydroxynonanoic acid;3-hydroxyoctanoic acid;3-hydroxypentanoic acid;3-hydroxyundecanoic acid
CID 173057054
3-hydroxypentanoic acid;methanol
CID 174973747
pentane-1,2-diol;propanoic acid
CID 71342512
6-hydroxynonan-4-one
CID 22287595
(3R)-3-hydroxy-6-propylsulfanylhexanoic acid
CID 71362295
(2R)-2-ethyl-5-hydroxyheptanedioic acid
CID 59616410
3-hydroxynon-6-enoic acid
CID 57374123
(Z,3R)-3-hydroxytetradec-7-enoic acid
CID 24881363

Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhexanoic acid;methane?
The IUPAC name of 3-hydroxyhexanoic acid;methane (CID 175209406) is 3-hydroxyhexanoic acid;methane.
What is the SMILES notation for 3-hydroxyhexanoic acid;methane?
The canonical SMILES for 3-hydroxyhexanoic acid;methane is C.CCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxyhexanoic acid;methane?
The InChIKey is HIMHVXZDLFEGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3.CH4/c1-2-3-5(7)4-6(8)9;/h5,7H,2-4H2,1H3,(H,8,9);1H4.
What are the key properties of 3-hydroxyhexanoic acid;methane?
3-hydroxyhexanoic acid;methane has a molecular weight of 148.20 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhexanoic acid;methane is sourced from PubChem (CID 175209406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).