7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid

C21H34O6 — CID 135370517

IUPAC7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid
SMILESCC=C(C=CC(=O)O)CC.CCC(=O)C(O)CC(=O)C(=CC(O)CC)CC
InChIInChI=1S/C13H22O4.C8H12O2/c1-4-9(7-10(14)5-2)12(16)8-13(17)11(15)6-3;1-3-7(4-2)5-6-8(9)10/h7,10,13-14,17H,4-6,8H2,1-3H3;3,5-6H,4H2,1-2H3,(H,9,10)
InChIKeyAUNINWXTCBNUDQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.38
Rot. Bonds11

About 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid

7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid (PubChem CID 135370517) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid.

Molecular Properties

Compound Name7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid
PubChem CID135370517
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid
SMILESCC=C(C=CC(=O)O)CC.CCC(=O)C(O)CC(=O)C(=CC(O)CC)CC
InChIInChI=1S/C13H22O4.C8H12O2/c1-4-9(7-10(14)5-2)12(16)8-13(17)11(15)6-3;1-3-7(4-2)5-6-8(9)10/h7,10,13-14,17H,4-6,8H2,1-3H3;3,5-6H,4H2,1-2H3,(H,9,10)
InChIKeyAUNINWXTCBNUDQ-UHFFFAOYSA-N
XLogP3.38
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid?
The IUPAC name of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid (CID 135370517) is 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid.
What is the SMILES notation for 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid?
The canonical SMILES for 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid is CC=C(C=CC(=O)O)CC.CCC(=O)C(O)CC(=O)C(=CC(O)CC)CC.
What is the InChIKey of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid?
The InChIKey is AUNINWXTCBNUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4.C8H12O2/c1-4-9(7-10(14)5-2)12(16)8-13(17)11(15)6-3;1-3-7(4-2)5-6-8(9)10/h7,10,13-14,17H,4-6,8H2,1-3H3;3,5-6H,4H2,1-2H3,(H,9,10).
What are the key properties of 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid?
7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid has a molecular weight of 382.50 g/mol, XLogP of 3.38, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4,9-dihydroxyundec-7-ene-3,6-dione;4-ethylhexa-2,4-dienoic acid is sourced from PubChem (CID 135370517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).