bis(4-methylpentyl) pentanedioate

C17H32O4 — CID 87115695

IUPACbis(4-methylpentyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H32O4/c1-14(2)8-6-12-20-16(18)10-5-11-17(19)21-13-7-9-15(3)4/h14-15H,5-13H2,1-4H3
InChIKeyHXINZWSPDCAVHS-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.12
Rot. Bonds12

About bis(4-methylpentyl) pentanedioate

bis(4-methylpentyl) pentanedioate (PubChem CID 87115695) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is bis(4-methylpentyl) pentanedioate.

Molecular Properties

Compound Namebis(4-methylpentyl) pentanedioate
PubChem CID87115695
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Namebis(4-methylpentyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCCCC(C)C
InChIInChI=1S/C17H32O4/c1-14(2)8-6-12-20-16(18)10-5-11-17(19)21-13-7-9-15(3)4/h14-15H,5-13H2,1-4H3
InChIKeyHXINZWSPDCAVHS-UHFFFAOYSA-N
XLogP4.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of bis(4-methylpentyl) pentanedioate?
The IUPAC name of bis(4-methylpentyl) pentanedioate (CID 87115695) is bis(4-methylpentyl) pentanedioate.
What is the SMILES notation for bis(4-methylpentyl) pentanedioate?
The canonical SMILES for bis(4-methylpentyl) pentanedioate is CC(C)CCCOC(=O)CCCC(=O)OCCCC(C)C.
What is the InChIKey of bis(4-methylpentyl) pentanedioate?
The InChIKey is HXINZWSPDCAVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-14(2)8-6-12-20-16(18)10-5-11-17(19)21-13-7-9-15(3)4/h14-15H,5-13H2,1-4H3.
What are the key properties of bis(4-methylpentyl) pentanedioate?
bis(4-methylpentyl) pentanedioate has a molecular weight of 300.44 g/mol, XLogP of 4.12, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylpentyl) pentanedioate is sourced from PubChem (CID 87115695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).