5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate

C20H30O4 — CID 91710070

IUPAC5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C20H30O4/c1-17(2)9-7-15-23-19(21)13-6-14-20(22)24-16-8-12-18-10-4-3-5-11-18/h3-5,10-11,17H,6-9,12-16H2,1-2H3
InChIKeyYSUIALCFFBVVBX-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.31
Rot. Bonds12

About 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate

5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate (PubChem CID 91710070) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate
PubChem CID91710070
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate
SMILESCC(C)CCCOC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C20H30O4/c1-17(2)9-7-15-23-19(21)13-6-14-20(22)24-16-8-12-18-10-4-3-5-11-18/h3-5,10-11,17H,6-9,12-16H2,1-2H3
InChIKeyYSUIALCFFBVVBX-UHFFFAOYSA-N
XLogP4.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.31
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 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate?
The IUPAC name of 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate (CID 91710070) is 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate.
What is the SMILES notation for 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate?
The canonical SMILES for 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate is CC(C)CCCOC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate?
The InChIKey is YSUIALCFFBVVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-17(2)9-7-15-23-19(21)13-6-14-20(22)24-16-8-12-18-10-4-3-5-11-18/h3-5,10-11,17H,6-9,12-16H2,1-2H3.
What are the key properties of 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate?
5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate has a molecular weight of 334.46 g/mol, XLogP of 4.31, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(4-methylpentyl) 1-O-(3-phenylpropyl) pentanedioate is sourced from PubChem (CID 91710070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).