bis(6-methylheptyl) 2-methyldodecanedioate

C29H56O4 — CID 87116058

IUPACbis(6-methylheptyl) 2-methyldodecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCC(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C29H56O4/c1-25(2)19-13-11-17-23-32-28(30)22-16-10-8-6-7-9-15-21-27(5)29(31)33-24-18-12-14-20-26(3)4/h25-27H,6-24H2,1-5H3
InChIKeyZOXIVMLSDPTDEB-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.65
Rot. Bonds23

About bis(6-methylheptyl) 2-methyldodecanedioate

bis(6-methylheptyl) 2-methyldodecanedioate (PubChem CID 87116058) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is bis(6-methylheptyl) 2-methyldodecanedioate.

Molecular Properties

Compound Namebis(6-methylheptyl) 2-methyldodecanedioate
PubChem CID87116058
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namebis(6-methylheptyl) 2-methyldodecanedioate
SMILESCC(C)CCCCCOC(=O)CCCCCCCCCC(C)C(=O)OCCCCCC(C)C
InChIInChI=1S/C29H56O4/c1-25(2)19-13-11-17-23-32-28(30)22-16-10-8-6-7-9-15-21-27(5)29(31)33-24-18-12-14-20-26(3)4/h25-27H,6-24H2,1-5H3
InChIKeyZOXIVMLSDPTDEB-UHFFFAOYSA-N
XLogP8.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.65
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) 2-methylheptadecanedioate
CID 87117266
9-methyldecyl 13-methyltetradecanoate
CID 139914399
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
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) 2-methyldodecanedioate?
The IUPAC name of bis(6-methylheptyl) 2-methyldodecanedioate (CID 87116058) is bis(6-methylheptyl) 2-methyldodecanedioate.
What is the SMILES notation for bis(6-methylheptyl) 2-methyldodecanedioate?
The canonical SMILES for bis(6-methylheptyl) 2-methyldodecanedioate is CC(C)CCCCCOC(=O)CCCCCCCCCC(C)C(=O)OCCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl) 2-methyldodecanedioate?
The InChIKey is ZOXIVMLSDPTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-25(2)19-13-11-17-23-32-28(30)22-16-10-8-6-7-9-15-21-27(5)29(31)33-24-18-12-14-20-26(3)4/h25-27H,6-24H2,1-5H3.
What are the key properties of bis(6-methylheptyl) 2-methyldodecanedioate?
bis(6-methylheptyl) 2-methyldodecanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.65, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) 2-methyldodecanedioate is sourced from PubChem (CID 87116058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).