1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate

C18H26O5 — CID 91707252

IUPAC1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)Oc1ccccc1OC(C)C
InChIInChI=1S/C18H26O5/c1-13(2)12-21-17(19)10-7-11-18(20)23-16-9-6-5-8-15(16)22-14(3)4/h5-6,8-9,13-14H,7,10-12H2,1-4H3
InChIKeyUFXBHOHVQLFRST-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.75
Rot. Bonds9

About 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate

1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate (PubChem CID 91707252) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
PubChem CID91707252
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Name1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
SMILESCC(C)COC(=O)CCCC(=O)Oc1ccccc1OC(C)C
InChIInChI=1S/C18H26O5/c1-13(2)12-21-17(19)10-7-11-18(20)23-16-9-6-5-8-15(16)22-14(3)4/h5-6,8-9,13-14H,7,10-12H2,1-4H3
InChIKeyUFXBHOHVQLFRST-UHFFFAOYSA-N
XLogP3.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-methylpropyl) 5-O-(2-methylsulfanylphenyl) pentanedioate
CID 91707964
(2-propan-2-yloxyphenyl) octanoate
CID 573469
1-O-(2-methylpropyl) 10-O-(2-propan-2-ylphenyl) decanedioate
CID 91715646
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551
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-bromophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91708623
4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate
CID 91704635
1-O-[(2-fluorophenyl)methyl] 5-O-(2-methylpropyl) pentanedioate
CID 91704405
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) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
The IUPAC name of 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate (CID 91707252) is 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate.
What is the SMILES notation for 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
The canonical SMILES for 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate is CC(C)COC(=O)CCCC(=O)Oc1ccccc1OC(C)C.
What is the InChIKey of 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
The InChIKey is UFXBHOHVQLFRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O5/c1-13(2)12-21-17(19)10-7-11-18(20)23-16-9-6-5-8-15(16)22-14(3)4/h5-6,8-9,13-14H,7,10-12H2,1-4H3.
What are the key properties of 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate?
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate has a molecular weight of 322.40 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate is sourced from PubChem (CID 91707252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).