methyl heptanoate;dihydrochloride

C8H18Cl2O2 — CID 140971064

IUPACmethyl heptanoate;dihydrochloride
SMILESCCCCCCC(=O)OC.Cl.Cl
InChIInChI=1S/C8H16O2.2ClH/c1-3-4-5-6-7-8(9)10-2;;/h3-7H2,1-2H3;2*1H
InChIKeyNCIYGHSDYQIFEB-UHFFFAOYSA-N
MW217.14 g/mol
LogP2.97
Rot. Bonds5

About methyl heptanoate;dihydrochloride

methyl heptanoate;dihydrochloride (PubChem CID 140971064) has the molecular formula C8H18Cl2O2 and a molecular weight of 217.14 g/mol. Its IUPAC name is methyl heptanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl heptanoate;dihydrochloride
PubChem CID140971064
Molecular FormulaC8H18Cl2O2
Molecular Weight217.14 g/mol
Exact Mass216.07
IUPAC Namemethyl heptanoate;dihydrochloride
SMILESCCCCCCC(=O)OC.Cl.Cl
InChIInChI=1S/C8H16O2.2ClH/c1-3-4-5-6-7-8(9)10-2;;/h3-7H2,1-2H3;2*1H
InChIKeyNCIYGHSDYQIFEB-UHFFFAOYSA-N
XLogP2.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl heptanoate;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl nonanoate;hydrochloride
CID 141151355
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
CID 159528754
CID 159528754
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;dihydrochloride?
The IUPAC name of methyl heptanoate;dihydrochloride (CID 140971064) is methyl heptanoate;dihydrochloride.
What is the SMILES notation for methyl heptanoate;dihydrochloride?
The canonical SMILES for methyl heptanoate;dihydrochloride is CCCCCCC(=O)OC.Cl.Cl.
What is the InChIKey of methyl heptanoate;dihydrochloride?
The InChIKey is NCIYGHSDYQIFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.2ClH/c1-3-4-5-6-7-8(9)10-2;;/h3-7H2,1-2H3;2*1H.
What are the key properties of methyl heptanoate;dihydrochloride?
methyl heptanoate;dihydrochloride has a molecular weight of 217.14 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl heptanoate;dihydrochloride is sourced from PubChem (CID 140971064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).