bis(5-methylhexyl) 3-propan-2-ylicosanedioate

C37H72O4 — CID 87117200

IUPACbis(5-methylhexyl) 3-propan-2-ylicosanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCCCCCCCC(CC(=O)OCCCCC(C)C)C(C)C
InChIInChI=1S/C37H72O4/c1-32(2)25-21-23-29-40-36(38)28-20-18-16-14-12-10-8-7-9-11-13-15-17-19-27-35(34(5)6)31-37(39)41-30-24-22-26-33(3)4/h32-35H,7-31H2,1-6H3
InChIKeyFENZLGWJYVHTQV-UHFFFAOYSA-N
MW580.98 g/mol
LogP11.63
Rot. Bonds30

About bis(5-methylhexyl) 3-propan-2-ylicosanedioate

bis(5-methylhexyl) 3-propan-2-ylicosanedioate (PubChem CID 87117200) has the molecular formula C37H72O4 and a molecular weight of 580.98 g/mol. Its IUPAC name is bis(5-methylhexyl) 3-propan-2-ylicosanedioate.

Molecular Properties

Compound Namebis(5-methylhexyl) 3-propan-2-ylicosanedioate
PubChem CID87117200
Molecular FormulaC37H72O4
Molecular Weight580.98 g/mol
Exact Mass580.54
IUPAC Namebis(5-methylhexyl) 3-propan-2-ylicosanedioate
SMILESCC(C)CCCCOC(=O)CCCCCCCCCCCCCCCCC(CC(=O)OCCCCC(C)C)C(C)C
InChIInChI=1S/C37H72O4/c1-32(2)25-21-23-29-40-36(38)28-20-18-16-14-12-10-8-7-9-11-13-15-17-19-27-35(34(5)6)31-37(39)41-30-24-22-26-33(3)4/h32-35H,7-31H2,1-6H3
InChIKeyFENZLGWJYVHTQV-UHFFFAOYSA-N
XLogP11.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 511.63
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(6-methylheptyl) 3-propan-2-ylhexadecanedioate
CID 87116950
bis(5-methylhexyl) 4-propan-2-ylpentadecanedioate
CID 87116847
dipentyl 3-propan-2-yloctadecanedioate
CID 87116554
dioctyl 3-propan-2-yldodecanedioate
CID 87116326
diheptyl 3-propan-2-yltetradecanedioate
CID 87116580
bis(5-methylhexyl) nonanedioate
CID 134283781
bis(7-methyloctyl) decanedioate
CID 14029531
11-methyldodecyl 7-methyloctanoate;8-methylnonyl 7-methyloctanoate
CID 175956194
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990

Frequently Asked Questions

What is the IUPAC name of bis(5-methylhexyl) 3-propan-2-ylicosanedioate?
The IUPAC name of bis(5-methylhexyl) 3-propan-2-ylicosanedioate (CID 87117200) is bis(5-methylhexyl) 3-propan-2-ylicosanedioate.
What is the SMILES notation for bis(5-methylhexyl) 3-propan-2-ylicosanedioate?
The canonical SMILES for bis(5-methylhexyl) 3-propan-2-ylicosanedioate is CC(C)CCCCOC(=O)CCCCCCCCCCCCCCCCC(CC(=O)OCCCCC(C)C)C(C)C.
What is the InChIKey of bis(5-methylhexyl) 3-propan-2-ylicosanedioate?
The InChIKey is FENZLGWJYVHTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O4/c1-32(2)25-21-23-29-40-36(38)28-20-18-16-14-12-10-8-7-9-11-13-15-17-19-27-35(34(5)6)31-37(39)41-30-24-22-26-33(3)4/h32-35H,7-31H2,1-6H3.
What are the key properties of bis(5-methylhexyl) 3-propan-2-ylicosanedioate?
bis(5-methylhexyl) 3-propan-2-ylicosanedioate has a molecular weight of 580.98 g/mol, XLogP of 11.63, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-methylhexyl) 3-propan-2-ylicosanedioate is sourced from PubChem (CID 87117200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).