methyl heptanoate

C8H16O2 — CID 7826

IUPACmethyl heptanoate
SMILESCCCCCCC(=O)OC
InChIInChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKeyXNCNNDVCAUWAIT-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.13
Rot. Bonds5

About methyl heptanoate

methyl heptanoate (PubChem CID 7826) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is methyl heptanoate.

Molecular Properties

Compound Namemethyl heptanoate
PubChem CID7826
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Namemethyl heptanoate
SMILESCCCCCCC(=O)OC
InChIInChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3
InChIKeyXNCNNDVCAUWAIT-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
potassium;hydride;methyl octadecanoate
CID 175153010
ethane;methyl hexanoate
CID 159004993
methyl 6-oxoicosanoate
CID 57100590
methyl 8-oxotridecanoate
CID 14454473
methyl 7-oxoicosanoate
CID 86186885

Frequently Asked Questions

What is the IUPAC name of methyl heptanoate?
The IUPAC name of methyl heptanoate (CID 7826) is methyl heptanoate.
What is the SMILES notation for methyl heptanoate?
The canonical SMILES for methyl heptanoate is CCCCCCC(=O)OC.
What is the InChIKey of methyl heptanoate?
The InChIKey is XNCNNDVCAUWAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3.
What are the key properties of methyl heptanoate?
methyl heptanoate has a molecular weight of 144.21 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl heptanoate is sourced from PubChem (CID 7826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).