1-O-nonyl 5-O-(2-phenylethyl) pentanedioate

C22H34O4 — CID 91703318

IUPAC1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccccc1
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-11-18-25-21(23)15-12-16-22(24)26-19-17-20-13-9-8-10-14-20/h8-10,13-14H,2-7,11-12,15-19H2,1H3
InChIKeyXHDUUWXSEAZCHG-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.24
Rot. Bonds15

About 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate

1-O-nonyl 5-O-(2-phenylethyl) pentanedioate (PubChem CID 91703318) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate.

Molecular Properties

Compound Name1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
PubChem CID91703318
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
SMILESCCCCCCCCCOC(=O)CCCC(=O)OCCc1ccccc1
InChIInChI=1S/C22H34O4/c1-2-3-4-5-6-7-11-18-25-21(23)15-12-16-22(24)26-19-17-20-13-9-8-10-14-20/h8-10,13-14H,2-7,11-12,15-19H2,1H3
InChIKeyXHDUUWXSEAZCHG-UHFFFAOYSA-N
XLogP5.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.24
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

1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
decyl 5-phenylpentanoate
CID 91723581
1-O-hexadecyl 2-O-(2-phenylethyl) oxalate
CID 6421916
1-O-dodecyl 2-O-(2-phenylethyl) oxalate
CID 6421914
5-O-[2-(4-fluorophenyl)ethyl] 1-O-heptadecyl pentanedioate
CID 91711478
5-O-[2-(4-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727911
5-O-[2-(3-bromophenyl)ethyl] 1-O-undecyl pentanedioate
CID 91727901
5-O-[2-(3-bromophenyl)ethyl] 1-O-dodecyl pentanedioate
CID 91727902
4-O-benzyl 1-O-octyl butanedioate
CID 528266
4-phenylbutyl butanoate
CID 59678642

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate?
The IUPAC name of 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate (CID 91703318) is 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate.
What is the SMILES notation for 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate?
The canonical SMILES for 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate is CCCCCCCCCOC(=O)CCCC(=O)OCCc1ccccc1.
What is the InChIKey of 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate?
The InChIKey is XHDUUWXSEAZCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-2-3-4-5-6-7-11-18-25-21(23)15-12-16-22(24)26-19-17-20-13-9-8-10-14-20/h8-10,13-14H,2-7,11-12,15-19H2,1H3.
What are the key properties of 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate?
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate has a molecular weight of 362.51 g/mol, XLogP of 5.24, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 5-O-(2-phenylethyl) pentanedioate is sourced from PubChem (CID 91703318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).