4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate

C19H28O5 — CID 91704635

IUPAC4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)Oc1ccccc1OC(C)C)C(C)C
InChIInChI=1S/C19H28O5/c1-6-15(13(2)3)23-18(20)11-12-19(21)24-17-10-8-7-9-16(17)22-14(4)5/h7-10,13-15H,6,11-12H2,1-5H3
InChIKeyICGJPOZCIHBDIA-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.14
Rot. Bonds9

About 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate

4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate (PubChem CID 91704635) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate.

Molecular Properties

Compound Name4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate
PubChem CID91704635
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate
SMILESCCC(OC(=O)CCC(=O)Oc1ccccc1OC(C)C)C(C)C
InChIInChI=1S/C19H28O5/c1-6-15(13(2)3)23-18(20)11-12-19(21)24-17-10-8-7-9-16(17)22-14(4)5/h7-10,13-15H,6,11-12H2,1-5H3
InChIKeyICGJPOZCIHBDIA-UHFFFAOYSA-N
XLogP4.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.14
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-fluorophenyl) 4-O-(2-methylpentan-3-yl) butanedioate
CID 91731978
(2-propan-2-yloxyphenyl) octanoate
CID 573469
5-O-(2-methylpentan-3-yl) 1-O-(2-nitrophenyl) pentanedioate
CID 91711376
(2-propan-2-yloxyphenyl) 2-hydroxyacetate
CID 159030551
4-O-(2-methylpentan-3-yl) 1-O-(3-nitrophenyl) butanedioate
CID 91735771
1-O-(2-methylpropyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91707252
4-O-(2-methylpentan-3-yl) 1-O-(3-phenylpropyl) butanedioate
CID 91710210
bis(2-methylpentan-3-yl) benzene-1,2-dicarboxylate
CID 66629183
1-O-(3-chlorophenyl) 5-O-(2-propan-2-yloxyphenyl) pentanedioate
CID 91704648
1-O-(2,3-dichlorophenyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91709385
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-nonanoyloxyphenyl) undecanoate
CID 90023956

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate?
The IUPAC name of 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate (CID 91704635) is 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate.
What is the SMILES notation for 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate?
The canonical SMILES for 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate is CCC(OC(=O)CCC(=O)Oc1ccccc1OC(C)C)C(C)C.
What is the InChIKey of 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate?
The InChIKey is ICGJPOZCIHBDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-6-15(13(2)3)23-18(20)11-12-19(21)24-17-10-8-7-9-16(17)22-14(4)5/h7-10,13-15H,6,11-12H2,1-5H3.
What are the key properties of 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate?
4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate has a molecular weight of 336.43 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-methylpentan-3-yl) 1-O-(2-propan-2-yloxyphenyl) butanedioate is sourced from PubChem (CID 91704635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).