Heptanoic acid, 2-(acetyloxy)-, methyl ester

C10H18O4 — CID 536083

IUPACmethyl 2-acetyloxyheptanoate
SMILESCCCCCC(C(=O)OC)OC(=O)C
InChIInChI=1S/C10H18O4/c1-4-5-6-7-9(10(12)13-3)14-8(2)11/h9H,4-7H2,1-3H3
InChIKeyWTKFTHZYAPZCAU-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.40
Rot. Bonds8

About Heptanoic acid, 2-(acetyloxy)-, methyl ester

Heptanoic acid, 2-(acetyloxy)-, methyl ester (PubChem CID 536083) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 2-acetyloxyheptanoate.

Molecular Properties

Compound NameHeptanoic acid, 2-(acetyloxy)-, methyl ester
PubChem CID536083
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 2-acetyloxyheptanoate
SMILESCCCCCC(C(=O)OC)OC(=O)C
InChIInChI=1S/C10H18O4/c1-4-5-6-7-9(10(12)13-3)14-8(2)11/h9H,4-7H2,1-3H3
InChIKeyWTKFTHZYAPZCAU-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity189

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tricaprylin
CID 10850
Triheptanoin
CID 69286
Propylene Glycol Dipelargonate
CID 38855
Propylene Glycol Dicaprylate
CID 94339
Sodium Stearoyl Lactylate
CID 23671849
Calcium stearoyl-2-lactylate
CID 22037
Stearoyl lactylate
CID 22038
Trinonanoin
CID 31350
Propylene glycol 1,2-distearate
CID 110800
Propylene glycol dihexanoate
CID 349945
Propylene Glycol Dicaprate
CID 103849
Sodium Lauroyl Lactylate
CID 23674328

Frequently Asked Questions

What is the IUPAC name of Heptanoic acid, 2-(acetyloxy)-, methyl ester?
The IUPAC name of Heptanoic acid, 2-(acetyloxy)-, methyl ester (CID 536083) is methyl 2-acetyloxyheptanoate.
What is the SMILES notation for Heptanoic acid, 2-(acetyloxy)-, methyl ester?
The canonical SMILES for Heptanoic acid, 2-(acetyloxy)-, methyl ester is CCCCCC(C(=O)OC)OC(=O)C.
What is the InChIKey of Heptanoic acid, 2-(acetyloxy)-, methyl ester?
The InChIKey is WTKFTHZYAPZCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-5-6-7-9(10(12)13-3)14-8(2)11/h9H,4-7H2,1-3H3.
What are the key properties of Heptanoic acid, 2-(acetyloxy)-, methyl ester?
Heptanoic acid, 2-(acetyloxy)-, methyl ester has a molecular weight of 202.25 g/mol, XLogP of 2.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Heptanoic acid, 2-(acetyloxy)-, methyl ester is sourced from PubChem (CID 536083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).