bis(3-phenylpropyl) hexanedioate

C24H30O4 — CID 59854363

IUPACbis(3-phenylpropyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCc1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C24H30O4/c25-23(27-19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(26)28-20-10-16-22-13-5-2-6-14-22/h1-6,11-14H,7-10,15-20H2
InChIKeyNLDWVJAPZFXJFE-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.90
Rot. Bonds13

About bis(3-phenylpropyl) hexanedioate

bis(3-phenylpropyl) hexanedioate (PubChem CID 59854363) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is bis(3-phenylpropyl) hexanedioate.

Molecular Properties

Compound Namebis(3-phenylpropyl) hexanedioate
PubChem CID59854363
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namebis(3-phenylpropyl) hexanedioate
SMILESO=C(CCCCC(=O)OCCCc1ccccc1)OCCCc1ccccc1
InChIInChI=1S/C24H30O4/c25-23(27-19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(26)28-20-10-16-22-13-5-2-6-14-22/h1-6,11-14H,7-10,15-20H2
InChIKeyNLDWVJAPZFXJFE-UHFFFAOYSA-N
XLogP4.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.90
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) decanedioate
CID 91710064
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
4-phenylbutyl butanoate
CID 59678642
benzyl 4-phenylbutanoate
CID 11961623
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
2-prop-2-enoyloxyethyl 4-phenylbutanoate
CID 66685598
3-phenylpropyl 4-oxo-4-[6-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]hexylamino]butanoate
CID 4935320

Frequently Asked Questions

What is the IUPAC name of bis(3-phenylpropyl) hexanedioate?
The IUPAC name of bis(3-phenylpropyl) hexanedioate (CID 59854363) is bis(3-phenylpropyl) hexanedioate.
What is the SMILES notation for bis(3-phenylpropyl) hexanedioate?
The canonical SMILES for bis(3-phenylpropyl) hexanedioate is O=C(CCCCC(=O)OCCCc1ccccc1)OCCCc1ccccc1.
What is the InChIKey of bis(3-phenylpropyl) hexanedioate?
The InChIKey is NLDWVJAPZFXJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c25-23(27-19-9-15-21-11-3-1-4-12-21)17-7-8-18-24(26)28-20-10-16-22-13-5-2-6-14-22/h1-6,11-14H,7-10,15-20H2.
What are the key properties of bis(3-phenylpropyl) hexanedioate?
bis(3-phenylpropyl) hexanedioate has a molecular weight of 382.50 g/mol, XLogP of 4.90, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-phenylpropyl) hexanedioate is sourced from PubChem (CID 59854363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).