(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate

C19H28O5 — CID 4984594

IUPAC(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCC1=C(O)C(=O)C=C(OC(C)=O)C1=O
InChIInChI=1S/C19H28O5/c1-3-4-5-6-7-8-9-10-11-12-15-18(22)16(21)13-17(19(15)23)24-14(2)20/h13,22H,3-12H2,1-2H3
InChIKeyWVPYXPCOBXYDAL-UHFFFAOYSA-N
MW336.43 g/mol
LogP4.32
Rot. Bonds11

About (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate

(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate (PubChem CID 4984594) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate.

Molecular Properties

Compound Name(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
PubChem CID4984594
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate
SMILESCCCCCCCCCCCC1=C(O)C(=O)C=C(OC(C)=O)C1=O
InChIInChI=1S/C19H28O5/c1-3-4-5-6-7-8-9-10-11-12-15-18(22)16(21)13-17(19(15)23)24-14(2)20/h13,22H,3-12H2,1-2H3
InChIKeyWVPYXPCOBXYDAL-UHFFFAOYSA-N
XLogP4.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-methoxy-3-pentylcyclohexa-2,5-diene-1,4-dione
CID 10036564
2,5-dihydroxy-3-tetradecylcyclohexa-2,5-diene-1,4-dione
CID 118733905
5-ethoxy-2-hydroxy-3-pentadec-10-enylcyclohexa-2,5-diene-1,4-dione
CID 162831491
3-[5-(2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl)pentyl]-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
CID 19757218
3-hexyl-2,5-dimethoxycyclohexa-2,5-diene-1,4-dione
CID 118733915
[5-[14-(2-acetyloxy-5-hydroxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)tetradecyl]-4-hydroxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl] acetate
CID 10326014
2-hydroxy-3-[16-(2-hydroxy-5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)hexadec-8-enyl]-5-methoxy-6-methylcyclohexa-2,5-diene-1,4-dione
CID 67882571
(4-decylphenyl) acetate
CID 57064765
2-hydroxy-5-methoxy-3-(3-methylbutyl)cyclohexa-2,5-diene-1,4-dione
CID 10775500
(8-chloro-3-dodecyl-1,4-dioxonaphthalen-2-yl) acetate
CID 21325243
2-butyl-3-hydroxycyclohexa-2,5-diene-1,4-dione
CID 22392317
3-dodecyl-4-hydroxy-8-methylnaphthalene-1,2-dione
CID 21325238

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
The IUPAC name of (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate (CID 4984594) is (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate.
What is the SMILES notation for (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
The canonical SMILES for (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate is CCCCCCCCCCCC1=C(O)C(=O)C=C(OC(C)=O)C1=O.
What is the InChIKey of (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
The InChIKey is WVPYXPCOBXYDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O5/c1-3-4-5-6-7-8-9-10-11-12-15-18(22)16(21)13-17(19(15)23)24-14(2)20/h13,22H,3-12H2,1-2H3.
What are the key properties of (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate?
(4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate has a molecular weight of 336.43 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,6-dioxo-5-undecylcyclohexa-1,4-dien-1-yl) acetate is sourced from PubChem (CID 4984594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).