dimethyl hexanedioate;molecular hydrogen

C8H16O4 — CID 173272620

IUPACdimethyl hexanedioate;molecular hydrogen
SMILESCOC(=O)CCCCC(=O)OC.[H][H]
InChIInChI=1S/C8H14O4.H2/c1-11-7(9)5-3-4-6-8(10)12-2;/h3-6H2,1-2H3;1H
InChIKeyDJEFHARAHFKXGM-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.14
Rot. Bonds5

About dimethyl hexanedioate;molecular hydrogen

dimethyl hexanedioate;molecular hydrogen (PubChem CID 173272620) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is dimethyl hexanedioate;molecular hydrogen.

Molecular Properties

Compound Namedimethyl hexanedioate;molecular hydrogen
PubChem CID173272620
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Namedimethyl hexanedioate;molecular hydrogen
SMILESCOC(=O)CCCCC(=O)OC.[H][H]
InChIInChI=1S/C8H14O4.H2/c1-11-7(9)5-3-4-6-8(10)12-2;/h3-6H2,1-2H3;1H
InChIKeyDJEFHARAHFKXGM-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl hexanedioate;molecular hydrogen 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

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
dimethyl 6,7-dioxododecanedioate
CID 71343651
dimethyl pentanedioate;hydrochloride
CID 175168861
8-methoxy-8-oxooctanoic acid;hydrochloride
CID 87214836
dimethyl 9-oxooctadecanedioate
CID 544455
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
methyl 20-bromoicosanoate
CID 155895697

Frequently Asked Questions

What is the IUPAC name of dimethyl hexanedioate;molecular hydrogen?
The IUPAC name of dimethyl hexanedioate;molecular hydrogen (CID 173272620) is dimethyl hexanedioate;molecular hydrogen.
What is the SMILES notation for dimethyl hexanedioate;molecular hydrogen?
The canonical SMILES for dimethyl hexanedioate;molecular hydrogen is COC(=O)CCCCC(=O)OC.[H][H].
What is the InChIKey of dimethyl hexanedioate;molecular hydrogen?
The InChIKey is DJEFHARAHFKXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4.H2/c1-11-7(9)5-3-4-6-8(10)12-2;/h3-6H2,1-2H3;1H.
What are the key properties of dimethyl hexanedioate;molecular hydrogen?
dimethyl hexanedioate;molecular hydrogen has a molecular weight of 176.21 g/mol, XLogP of 1.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl hexanedioate;molecular hydrogen is sourced from PubChem (CID 173272620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).