3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate

C18H26O4 — CID 175178749

IUPAC3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26O4/c1-4-12-18(13-5-2,16(19)21-6-3)17(20)22-14-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyGPCAZVGXFPRNPQ-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.88
Rot. Bonds9

About 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate

3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate (PubChem CID 175178749) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
PubChem CID175178749
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate
SMILESCCCC(CCC)(C(=O)OCC)C(=O)OCc1ccccc1
InChIInChI=1S/C18H26O4/c1-4-12-18(13-5-2,16(19)21-6-3)17(20)22-14-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3
InChIKeyGPCAZVGXFPRNPQ-UHFFFAOYSA-N
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
3-O-benzyl 1-O-(3-methylbutyl) 2,2-dipropylpropanedioate
CID 175174743
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
benzyl 2-amino-2-methylpentanoate
CID 61276990
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)pentyl]phenyl]methyl]-2-propylpropanedioate
CID 95932035
1-O-benzyl 4-O-ethyl (2S)-2-amino-2-methylbutanedioate
CID 101047093
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
benzyl 2-(carbamoylcarbamoyl)-2-ethylbutanoate
CID 23275711
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate?
The IUPAC name of 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate (CID 175178749) is 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate?
The canonical SMILES for 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate is CCCC(CCC)(C(=O)OCC)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate?
The InChIKey is GPCAZVGXFPRNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-12-18(13-5-2,16(19)21-6-3)17(20)22-14-15-10-8-7-9-11-15/h7-11H,4-6,12-14H2,1-3H3.
What are the key properties of 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate?
3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate has a molecular weight of 306.40 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-ethyl 2,2-dipropylpropanedioate is sourced from PubChem (CID 175178749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).