1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate

C32H46O5 — CID 91732980

IUPAC1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H46O5/c1-2-3-4-5-8-11-17-26-35-31(33)20-15-9-6-7-10-16-21-32(34)36-27-28-22-24-30(25-23-28)37-29-18-13-12-14-19-29/h12-14,18-19,22-25H,2-11,15-17,20-21,26-27H2,1H3
InChIKeySKEXVZRGLZKSAG-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.94
Rot. Bonds21

About 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate

1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate (PubChem CID 91732980) has the molecular formula C32H46O5 and a molecular weight of 510.72 g/mol. Its IUPAC name is 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate.

Molecular Properties

Compound Name1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
PubChem CID91732980
Molecular FormulaC32H46O5
Molecular Weight510.72 g/mol
Exact Mass510.33
IUPAC Name1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H46O5/c1-2-3-4-5-8-11-17-26-35-31(33)20-15-9-6-7-10-16-21-32(34)36-27-28-22-24-30(25-23-28)37-29-18-13-12-14-19-29/h12-14,18-19,22-25H,2-11,15-17,20-21,26-27H2,1H3
InChIKeySKEXVZRGLZKSAG-UHFFFAOYSA-N
XLogP8.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-O-benzyl 1-O-octyl butanedioate
CID 528266
benzyl heptadecanoate
CID 522569
10-O-[(4-methylphenyl)methyl] 1-O-pentyl decanedioate
CID 91703763
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
1-O-butyl 10-O-[(4-methylphenyl)methyl] decanedioate
CID 91703762
1-O-hexyl 5-O-[(4-methylphenyl)methyl] pentanedioate
CID 91703811
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518
1-O-tetradecyl 5-O-[[4-(trifluoromethoxy)phenyl]methyl] pentanedioate
CID 91708662
1-O-benzyl 11-O-butyl 2-octylundecanedioate
CID 90379164
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660

Frequently Asked Questions

What is the IUPAC name of 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate?
The IUPAC name of 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate (CID 91732980) is 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate.
What is the SMILES notation for 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate?
The canonical SMILES for 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate is CCCCCCCCCOC(=O)CCCCCCCCC(=O)OCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate?
The InChIKey is SKEXVZRGLZKSAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O5/c1-2-3-4-5-8-11-17-26-35-31(33)20-15-9-6-7-10-16-21-32(34)36-27-28-22-24-30(25-23-28)37-29-18-13-12-14-19-29/h12-14,18-19,22-25H,2-11,15-17,20-21,26-27H2,1H3.
What are the key properties of 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate?
1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate has a molecular weight of 510.72 g/mol, XLogP of 8.94, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-nonyl 10-O-[(4-phenoxyphenyl)methyl] decanedioate is sourced from PubChem (CID 91732980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).