bis(2-methylpentyl) heptanedioate

C19H36O4 — CID 91718408

IUPACbis(2-methylpentyl) heptanedioate
SMILESCCCC(C)COC(=O)CCCCCC(=O)OCC(C)CCC
InChIInChI=1S/C19H36O4/c1-5-10-16(3)14-22-18(20)12-8-7-9-13-19(21)23-15-17(4)11-6-2/h16-17H,5-15H2,1-4H3
InChIKeyWIMLMBQHPOQQNI-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.90
Rot. Bonds14

About bis(2-methylpentyl) heptanedioate

bis(2-methylpentyl) heptanedioate (PubChem CID 91718408) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is bis(2-methylpentyl) heptanedioate.

Molecular Properties

Compound Namebis(2-methylpentyl) heptanedioate
PubChem CID91718408
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namebis(2-methylpentyl) heptanedioate
SMILESCCCC(C)COC(=O)CCCCCC(=O)OCC(C)CCC
InChIInChI=1S/C19H36O4/c1-5-10-16(3)14-22-18(20)12-8-7-9-13-19(21)23-15-17(4)11-6-2/h16-17H,5-15H2,1-4H3
InChIKeyWIMLMBQHPOQQNI-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.90
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

2-methylundecyl undecanoate
CID 71429255
2,4-dimethylheptyl dodecanoate
CID 177339662
5-O-(2-methylpentyl) 1-O-propyl pentanedioate
CID 91708244
(3-decanoyloxy-2-methylpropyl) dodecanoate
CID 178043499
bis(2-methylnonyl) butanedioate
CID 87342717
bis(2,5-dimethylhexyl) hexanedioate
CID 155755253
5-O-(3-methylbutan-2-yl) 1-O-(2-methylpentyl) pentanedioate
CID 91705377
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
(5-methyl-2-propylhexyl) 16-methylheptadecanoate
CID 152598986
[(2S)-2,3-dihydroxypropyl] (6S)-6-methylnonanoate
CID 88848768
1-O-hexyl 6-O-(4-methoxy-2-methylbutyl) hexanedioate
CID 91702400
2,7-dimethyloctyl butanoate
CID 3024201

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpentyl) heptanedioate?
The IUPAC name of bis(2-methylpentyl) heptanedioate (CID 91718408) is bis(2-methylpentyl) heptanedioate.
What is the SMILES notation for bis(2-methylpentyl) heptanedioate?
The canonical SMILES for bis(2-methylpentyl) heptanedioate is CCCC(C)COC(=O)CCCCCC(=O)OCC(C)CCC.
What is the InChIKey of bis(2-methylpentyl) heptanedioate?
The InChIKey is WIMLMBQHPOQQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-5-10-16(3)14-22-18(20)12-8-7-9-13-19(21)23-15-17(4)11-6-2/h16-17H,5-15H2,1-4H3.
What are the key properties of bis(2-methylpentyl) heptanedioate?
bis(2-methylpentyl) heptanedioate has a molecular weight of 328.49 g/mol, XLogP of 4.90, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpentyl) heptanedioate is sourced from PubChem (CID 91718408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).