bis(6-methylheptyl) propanedioate

C19H36O4 — CID 141192474

IUPACbis(6-methylheptyl) propanedioate
SMILESCC(C)CCCCCOC(=O)CC(=O)OCCCCCC(C)C
InChIInChI=1S/C19H36O4/c1-16(2)11-7-5-9-13-22-18(20)15-19(21)23-14-10-6-8-12-17(3)4/h16-17H,5-15H2,1-4H3
InChIKeyOVMTVENLQSRXJE-UHFFFAOYSA-N
MW328.49 g/mol
LogP4.90
Rot. Bonds14

About bis(6-methylheptyl) propanedioate

bis(6-methylheptyl) propanedioate (PubChem CID 141192474) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is bis(6-methylheptyl) propanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) propanedioate
PubChem CID141192474
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Namebis(6-methylheptyl) propanedioate
SMILESCC(C)CCCCCOC(=O)CC(=O)OCCCCCC(C)C
InChIInChI=1S/C19H36O4/c1-16(2)11-7-5-9-13-22-18(20)15-19(21)23-14-10-6-8-12-17(3)4/h16-17H,5-15H2,1-4H3
InChIKeyOVMTVENLQSRXJE-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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(8-methylnonoxy)-3-oxopropanoic acid
CID 87459522
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
15-methylhexadecyl 4-methylpentanoate
CID 175048377
10-methylundecyl 9-methyldecanoate
CID 139914472
14-methylpentadecyl 9-methyldecanoate
CID 139914480
6-methylheptyl 2-hydroxyacetate
CID 139509874
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809
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 bis(6-methylheptyl) propanedioate?
The IUPAC name of bis(6-methylheptyl) propanedioate (CID 141192474) is bis(6-methylheptyl) propanedioate.
What is the SMILES notation for bis(6-methylheptyl) propanedioate?
The canonical SMILES for bis(6-methylheptyl) propanedioate is CC(C)CCCCCOC(=O)CC(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) propanedioate?
The InChIKey is OVMTVENLQSRXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O4/c1-16(2)11-7-5-9-13-22-18(20)15-19(21)23-14-10-6-8-12-17(3)4/h16-17H,5-15H2,1-4H3.
What are the key properties of bis(6-methylheptyl) propanedioate?
bis(6-methylheptyl) propanedioate 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(6-methylheptyl) propanedioate is sourced from PubChem (CID 141192474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).