3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid

C17H22O8 — CID 152642902

IUPAC3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid
SMILESCCCCC1(C(OC(=O)CC(=O)O)OC(=O)CC(=O)O)C=CC=CC1
InChIInChI=1S/C17H22O8/c1-2-3-7-17(8-5-4-6-9-17)16(24-14(22)10-12(18)19)25-15(23)11-13(20)21/h4-6,8,16H,2-3,7,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZFYDNLPKXHAHTN-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.04
Rot. Bonds10

About 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid

3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid (PubChem CID 152642902) has the molecular formula C17H22O8 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid
PubChem CID152642902
Molecular FormulaC17H22O8
Molecular Weight354.36 g/mol
Exact Mass354.13
IUPAC Name3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid
SMILESCCCCC1(C(OC(=O)CC(=O)O)OC(=O)CC(=O)O)C=CC=CC1
InChIInChI=1S/C17H22O8/c1-2-3-7-17(8-5-4-6-9-17)16(24-14(22)10-12(18)19)25-15(23)11-13(20)21/h4-6,8,16H,2-3,7,9-11H2,1H3,(H,18,19)(H,20,21)
InChIKeyZFYDNLPKXHAHTN-UHFFFAOYSA-N
XLogP2.04
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid (CID 152642902) is 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid is CCCCC1(C(OC(=O)CC(=O)O)OC(=O)CC(=O)O)C=CC=CC1.
What is the InChIKey of 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid?
The InChIKey is ZFYDNLPKXHAHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O8/c1-2-3-7-17(8-5-4-6-9-17)16(24-14(22)10-12(18)19)25-15(23)11-13(20)21/h4-6,8,16H,2-3,7,9-11H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid?
3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid has a molecular weight of 354.36 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid is sourced from PubChem (CID 152642902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).