oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate

C25H32O3 — CID 56950318

IUPACoxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate
SMILESO=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C25H32O3/c26-25(28-20-24-13-8-9-19-27-24)14-7-2-1-4-10-21-15-17-23(18-16-21)22-11-5-3-6-12-22/h3,5-6,11-12,15-18,24H,1-2,4,7-10,13-14,19-20H2
InChIKeyAOCGELVRLFXADV-UHFFFAOYSA-N
MW380.53 g/mol
LogP5.96
Rot. Bonds10

About oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate

oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate (PubChem CID 56950318) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate
PubChem CID56950318
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Nameoxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate
SMILESO=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C25H32O3/c26-25(28-20-24-13-8-9-19-27-24)14-7-2-1-4-10-21-15-17-23(18-16-21)22-11-5-3-6-12-22/h3,5-6,11-12,15-18,24H,1-2,4,7-10,13-14,19-20H2
InChIKeyAOCGELVRLFXADV-UHFFFAOYSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate?
The IUPAC name of oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate (CID 56950318) is oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate.
What is the SMILES notation for oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate?
The canonical SMILES for oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate is O=C(CCCCCCc1ccc(-c2ccccc2)cc1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate?
The InChIKey is AOCGELVRLFXADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O3/c26-25(28-20-24-13-8-9-19-27-24)14-7-2-1-4-10-21-15-17-23(18-16-21)22-11-5-3-6-12-22/h3,5-6,11-12,15-18,24H,1-2,4,7-10,13-14,19-20H2.
What are the key properties of oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate?
oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate has a molecular weight of 380.53 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl 7-(4-phenylphenyl)heptanoate is sourced from PubChem (CID 56950318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).