7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate

C20H30O4 — CID 91710143

IUPAC7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate
SMILESCC(C)COC(=O)CCCCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C20H30O4/c1-17(2)16-24-20(22)14-8-4-7-13-19(21)23-15-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,17H,4,7-9,12-16H2,1-2H3
InChIKeyABXHZADKXGMHRD-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.31
Rot. Bonds12

About 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate

7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate (PubChem CID 91710143) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate.

Molecular Properties

Compound Name7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate
PubChem CID91710143
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate
SMILESCC(C)COC(=O)CCCCCC(=O)OCCCc1ccccc1
InChIInChI=1S/C20H30O4/c1-17(2)16-24-20(22)14-8-4-7-13-19(21)23-15-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,17H,4,7-9,12-16H2,1-2H3
InChIKeyABXHZADKXGMHRD-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 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate?
The IUPAC name of 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate (CID 91710143) is 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate.
What is the SMILES notation for 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate?
The canonical SMILES for 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate is CC(C)COC(=O)CCCCCC(=O)OCCCc1ccccc1.
What is the InChIKey of 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate?
The InChIKey is ABXHZADKXGMHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-17(2)16-24-20(22)14-8-4-7-13-19(21)23-15-9-12-18-10-5-3-6-11-18/h3,5-6,10-11,17H,4,7-9,12-16H2,1-2H3.
What are the key properties of 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate?
7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate 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 7-O-(2-methylpropyl) 1-O-(3-phenylpropyl) heptanedioate is sourced from PubChem (CID 91710143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).