bis(4-methylpentyl) heptadecanedioate

C29H56O4 — CID 87117081

IUPACbis(4-methylpentyl) heptadecanedioate
SMILESCC(C)CCCOC(=O)CCCCCCCCCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C29H56O4/c1-26(2)20-18-24-32-28(30)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-29(31)33-25-19-21-27(3)4/h26-27H,5-25H2,1-4H3
InChIKeyXRKQMDKLHLQZLQ-UHFFFAOYSA-N
MW468.76 g/mol
LogP8.80
Rot. Bonds24

About bis(4-methylpentyl) heptadecanedioate

bis(4-methylpentyl) heptadecanedioate (PubChem CID 87117081) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is bis(4-methylpentyl) heptadecanedioate.

Molecular Properties

Compound Namebis(4-methylpentyl) heptadecanedioate
PubChem CID87117081
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Namebis(4-methylpentyl) heptadecanedioate
SMILESCC(C)CCCOC(=O)CCCCCCCCCCCCCCCC(=O)OCCCC(C)C
InChIInChI=1S/C29H56O4/c1-26(2)20-18-24-32-28(30)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-29(31)33-25-19-21-27(3)4/h26-27H,5-25H2,1-4H3
InChIKeyXRKQMDKLHLQZLQ-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 58.80
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

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
12-methyltridecyl 11-methyldodecanoate
CID 118937186

Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) heptadecanedioate?
The IUPAC name of bis(4-methylpentyl) heptadecanedioate (CID 87117081) is bis(4-methylpentyl) heptadecanedioate.
What is the SMILES notation for bis(4-methylpentyl) heptadecanedioate?
The canonical SMILES for bis(4-methylpentyl) heptadecanedioate is CC(C)CCCOC(=O)CCCCCCCCCCCCCCCC(=O)OCCCC(C)C.
What is the InChIKey of bis(4-methylpentyl) heptadecanedioate?
The InChIKey is XRKQMDKLHLQZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-26(2)20-18-24-32-28(30)22-16-14-12-10-8-6-5-7-9-11-13-15-17-23-29(31)33-25-19-21-27(3)4/h26-27H,5-25H2,1-4H3.
What are the key properties of bis(4-methylpentyl) heptadecanedioate?
bis(4-methylpentyl) heptadecanedioate has a molecular weight of 468.76 g/mol, XLogP of 8.80, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) heptadecanedioate is sourced from PubChem (CID 87117081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).