1-O-methyl 6-O-(4-methylpentyl) hexanedioate

C13H24O4 — CID 91718008

IUPAC1-O-methyl 6-O-(4-methylpentyl) hexanedioate
SMILESCOC(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C13H24O4/c1-11(2)7-6-10-17-13(15)9-5-4-8-12(14)16-3/h11H,4-10H2,1-3H3
InChIKeyGXGRIRSCONHUFK-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.70
Rot. Bonds9

About 1-O-methyl 6-O-(4-methylpentyl) hexanedioate

1-O-methyl 6-O-(4-methylpentyl) hexanedioate (PubChem CID 91718008) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 1-O-methyl 6-O-(4-methylpentyl) hexanedioate.

Molecular Properties

Compound Name1-O-methyl 6-O-(4-methylpentyl) hexanedioate
PubChem CID91718008
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name1-O-methyl 6-O-(4-methylpentyl) hexanedioate
SMILESCOC(=O)CCCCC(=O)OCCCC(C)C
InChIInChI=1S/C13H24O4/c1-11(2)7-6-10-17-13(15)9-5-4-8-12(14)16-3/h11H,4-10H2,1-3H3
InChIKeyGXGRIRSCONHUFK-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.70
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

bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 16-methylheptadecanoate
CID 118937191
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
10-methylundecyl 9-methyldecanoate
CID 139914472
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 6-O-(4-methylpentyl) hexanedioate?
The IUPAC name of 1-O-methyl 6-O-(4-methylpentyl) hexanedioate (CID 91718008) is 1-O-methyl 6-O-(4-methylpentyl) hexanedioate.
What is the SMILES notation for 1-O-methyl 6-O-(4-methylpentyl) hexanedioate?
The canonical SMILES for 1-O-methyl 6-O-(4-methylpentyl) hexanedioate is COC(=O)CCCCC(=O)OCCCC(C)C.
What is the InChIKey of 1-O-methyl 6-O-(4-methylpentyl) hexanedioate?
The InChIKey is GXGRIRSCONHUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(2)7-6-10-17-13(15)9-5-4-8-12(14)16-3/h11H,4-10H2,1-3H3.
What are the key properties of 1-O-methyl 6-O-(4-methylpentyl) hexanedioate?
1-O-methyl 6-O-(4-methylpentyl) hexanedioate has a molecular weight of 244.33 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 6-O-(4-methylpentyl) hexanedioate is sourced from PubChem (CID 91718008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).