2,4-diethylpentane-1,5-diol;hexanedioic acid

C15H30O6 — CID 159827184

IUPAC2,4-diethylpentane-1,5-diol;hexanedioic acid
SMILESCCC(CO)CC(CC)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H20O2.C6H10O4/c1-3-8(6-10)5-9(4-2)7-11;7-5(8)3-1-2-4-6(9)10/h8-11H,3-7H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyNMZJVCDFSCUECF-UHFFFAOYSA-N
MW306.40 g/mol
LogP2.13
Rot. Bonds11

About 2,4-diethylpentane-1,5-diol;hexanedioic acid

2,4-diethylpentane-1,5-diol;hexanedioic acid (PubChem CID 159827184) has the molecular formula C15H30O6 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2,4-diethylpentane-1,5-diol;hexanedioic acid.

Molecular Properties

Compound Name2,4-diethylpentane-1,5-diol;hexanedioic acid
PubChem CID159827184
Molecular FormulaC15H30O6
Molecular Weight306.40 g/mol
Exact Mass306.20
IUPAC Name2,4-diethylpentane-1,5-diol;hexanedioic acid
SMILESCCC(CO)CC(CC)CO.O=C(O)CCCCC(=O)O
InChIInChI=1S/C9H20O2.C6H10O4/c1-3-8(6-10)5-9(4-2)7-11;7-5(8)3-1-2-4-6(9)10/h8-11H,3-7H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeyNMZJVCDFSCUECF-UHFFFAOYSA-N
XLogP2.13
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.13
H-Bond Donors ≤ 54
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 2,4-diethylpentane-1,5-diol;hexanedioic acid?
The IUPAC name of 2,4-diethylpentane-1,5-diol;hexanedioic acid (CID 159827184) is 2,4-diethylpentane-1,5-diol;hexanedioic acid.
What is the SMILES notation for 2,4-diethylpentane-1,5-diol;hexanedioic acid?
The canonical SMILES for 2,4-diethylpentane-1,5-diol;hexanedioic acid is CCC(CO)CC(CC)CO.O=C(O)CCCCC(=O)O.
What is the InChIKey of 2,4-diethylpentane-1,5-diol;hexanedioic acid?
The InChIKey is NMZJVCDFSCUECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C6H10O4/c1-3-8(6-10)5-9(4-2)7-11;7-5(8)3-1-2-4-6(9)10/h8-11H,3-7H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of 2,4-diethylpentane-1,5-diol;hexanedioic acid?
2,4-diethylpentane-1,5-diol;hexanedioic acid has a molecular weight of 306.40 g/mol, XLogP of 2.13, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethylpentane-1,5-diol;hexanedioic acid is sourced from PubChem (CID 159827184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).