6-methylheptyl 2-hydroxyacetate

C10H20O3 — CID 139509874

IUPAC6-methylheptyl 2-hydroxyacetate
SMILESCC(C)CCCCCOC(=O)CO
InChIInChI=1S/C10H20O3/c1-9(2)6-4-3-5-7-13-10(12)8-11/h9,11H,3-8H2,1-2H3
InChIKeyYNTPJHNVRFPXSS-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.74
Rot. Bonds7

About 6-methylheptyl 2-hydroxyacetate

6-methylheptyl 2-hydroxyacetate (PubChem CID 139509874) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 6-methylheptyl 2-hydroxyacetate.

Molecular Properties

Compound Name6-methylheptyl 2-hydroxyacetate
PubChem CID139509874
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name6-methylheptyl 2-hydroxyacetate
SMILESCC(C)CCCCCOC(=O)CO
InChIInChI=1S/C10H20O3/c1-9(2)6-4-3-5-7-13-10(12)8-11/h9,11H,3-8H2,1-2H3
InChIKeyYNTPJHNVRFPXSS-UHFFFAOYSA-N
XLogP1.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(6-methylheptyl) propanedioate
CID 141192474
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of 6-methylheptyl 2-hydroxyacetate?
The IUPAC name of 6-methylheptyl 2-hydroxyacetate (CID 139509874) is 6-methylheptyl 2-hydroxyacetate.
What is the SMILES notation for 6-methylheptyl 2-hydroxyacetate?
The canonical SMILES for 6-methylheptyl 2-hydroxyacetate is CC(C)CCCCCOC(=O)CO.
What is the InChIKey of 6-methylheptyl 2-hydroxyacetate?
The InChIKey is YNTPJHNVRFPXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-9(2)6-4-3-5-7-13-10(12)8-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 6-methylheptyl 2-hydroxyacetate?
6-methylheptyl 2-hydroxyacetate has a molecular weight of 188.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptyl 2-hydroxyacetate is sourced from PubChem (CID 139509874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).