5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate

C18H26O4 — CID 91710067

IUPAC5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C18H26O4/c1-15(2)14-22-18(20)12-6-11-17(19)21-13-7-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
InChIKeyBFCYNWPDZPQZKK-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.53
Rot. Bonds10

About 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate

5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate (PubChem CID 91710067) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate
PubChem CID91710067
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C18H26O4/c1-15(2)14-22-18(20)12-6-11-17(19)21-13-7-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3
InChIKeyBFCYNWPDZPQZKK-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.53
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-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate?
The IUPAC name of 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate (CID 91710067) is 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate.
What is the SMILES notation for 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate?
The canonical SMILES for 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate is CC(C)COC(=O)CCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate?
The InChIKey is BFCYNWPDZPQZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-15(2)14-22-18(20)12-6-11-17(19)21-13-7-10-16-8-4-3-5-9-16/h3-5,8-9,15H,6-7,10-14H2,1-2H3.
What are the key properties of 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate?
5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-methylpropyl) 1-O-(3-phenylpropyl) pentanedioate is sourced from PubChem (CID 91710067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).