1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate

C23H36O4 — CID 91715646

IUPAC1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C23H36O4/c1-18(2)17-26-22(24)15-9-7-5-6-8-10-16-23(25)27-21-14-12-11-13-20(21)19(3)4/h11-14,18-19H,5-10,15-17H2,1-4H3
InChIKeyNOKSMQVBKLZKIW-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.04
Rot. Bonds13

About 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate

1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate (PubChem CID 91715646) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
PubChem CID91715646
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
SMILESCC(C)COC(=O)CCCCCCCCC(=O)Oc1ccccc1C(C)C
InChIInChI=1S/C23H36O4/c1-18(2)17-26-22(24)15-9-7-5-6-8-10-16-23(25)27-21-14-12-11-13-20(21)19(3)4/h11-14,18-19H,5-10,15-17H2,1-4H3
InChIKeyNOKSMQVBKLZKIW-UHFFFAOYSA-N
XLogP6.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-heptyl 5-O-(2-propan-2-ylphenyl) pentanedioate
CID 91709120
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
1-O-(2-methylpropyl) 10-O-naphthalen-2-yl decanedioate
CID 91718888
1-O-(2-methylpropyl) 7-O-naphthalen-2-yl heptanedioate
CID 91718854
1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
CID 91707964
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
10-O-(2,5-dichlorophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729193
1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722262
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-propan-2-ylphenyl) 3-(4-methylphenyl)propanoate
CID 19220587
2-methylpropyl 3-[2-[3-(2-methylpropoxy)-3-oxopropyl]phenyl]propanoate
CID 146794559
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate (CID 91715646) is 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate is CC(C)COC(=O)CCCCCCCCC(=O)Oc1ccccc1C(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate?
The InChIKey is NOKSMQVBKLZKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-18(2)17-26-22(24)15-9-7-5-6-8-10-16-23(25)27-21-14-12-11-13-20(21)19(3)4/h11-14,18-19H,5-10,15-17H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate?
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate has a molecular weight of 376.54 g/mol, XLogP of 6.04, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate is sourced from PubChem (CID 91715646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).