bis(3-phenylpropyl) decanedioate

C28H38O4 — CID 91710064

IUPACbis(3-phenylpropyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)OCCCc1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C28H38O4/c29-27(31-23-13-19-25-15-7-5-8-16-25)21-11-3-1-2-4-12-22-28(30)32-24-14-20-26-17-9-6-10-18-26/h5-10,15-18H,1-4,11-14,19-24H2
InChIKeyCRXFAJURMHBZRK-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.46
Rot. Bonds17

About bis(3-phenylpropyl) decanedioate

bis(3-phenylpropyl) decanedioate (PubChem CID 91710064) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is bis(3-phenylpropyl) decanedioate.

Molecular Properties

Compound Namebis(3-phenylpropyl) decanedioate
PubChem CID91710064
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Namebis(3-phenylpropyl) decanedioate
SMILESO=C(CCCCCCCCC(=O)OCCCc1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C28H38O4/c29-27(31-23-13-19-25-15-7-5-8-16-25)21-11-3-1-2-4-12-22-28(30)32-24-14-20-26-17-9-6-10-18-26/h5-10,15-18H,1-4,11-14,19-24H2
InChIKeyCRXFAJURMHBZRK-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.46
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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Related Compounds

bis(3-phenylpropyl) hexanedioate
CID 59854363
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-(8-chlorooctyl) 5-O-(3-phenylpropyl) pentanedioate
CID 91710180
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320
4-phenylbutyl butanoate
CID 59678642
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
benzyl 4-phenylbutanoate
CID 11961623
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321

Frequently Asked Questions

What is the IUPAC name of bis(3-phenylpropyl) decanedioate?
The IUPAC name of bis(3-phenylpropyl) decanedioate (CID 91710064) is bis(3-phenylpropyl) decanedioate.
What is the SMILES notation for bis(3-phenylpropyl) decanedioate?
The canonical SMILES for bis(3-phenylpropyl) decanedioate is O=C(CCCCCCCCC(=O)OCCCc1ccccc1)OCCCc1ccccc1.
What is the InChIKey of bis(3-phenylpropyl) decanedioate?
The InChIKey is CRXFAJURMHBZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c29-27(31-23-13-19-25-15-7-5-8-16-25)21-11-3-1-2-4-12-22-28(30)32-24-14-20-26-17-9-6-10-18-26/h5-10,15-18H,1-4,11-14,19-24H2.
What are the key properties of bis(3-phenylpropyl) decanedioate?
bis(3-phenylpropyl) decanedioate has a molecular weight of 438.61 g/mol, XLogP of 6.46, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenylpropyl) decanedioate is sourced from PubChem (CID 91710064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).