(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid

C21H30O6 — CID 169019327

IUPAC(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid
SMILESCCCCCCCCC/C(=C\C1=C(C)C(=O)C(CO)=C(CO)C1=O)C(=O)O
InChIInChI=1S/C21H30O6/c1-3-4-5-6-7-8-9-10-15(21(26)27)11-16-14(2)19(24)17(12-22)18(13-23)20(16)25/h11,22-23H,3-10,12-13H2,1-2H3,(H,26,27)/b15-11+
InChIKeyYKSKZRMUOSKBOG-RVDMUPIBSA-N
MW378.47 g/mol
LogP2.89
Rot. Bonds12

About (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid

(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid (PubChem CID 169019327) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid.

Molecular Properties

Compound Name(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid
PubChem CID169019327
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid
SMILESCCCCCCCCC/C(=C\C1=C(C)C(=O)C(CO)=C(CO)C1=O)C(=O)O
InChIInChI=1S/C21H30O6/c1-3-4-5-6-7-8-9-10-15(21(26)27)11-16-14(2)19(24)17(12-22)18(13-23)20(16)25/h11,22-23H,3-10,12-13H2,1-2H3,(H,26,27)/b15-11+
InChIKeyYKSKZRMUOSKBOG-RVDMUPIBSA-N
XLogP2.89
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methylidene]undecanal;ethane;methanol
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(2Z)-2-ethylideneicosanoic acid
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(2Z)-2-(hydroxymethylidene)heptanoic acid
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(2E)-2-benzylideneheptanoic acid
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(Z)-2-decylbut-2-enedioic acid
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CID 70336436
formic acid;icosanoic acid
CID 161473849
(E)-2-octyldec-2-enoic acid
CID 87824483
2-octylundec-2-enoic acid
CID 87266721
sodium;ethanol;hydride;(E)-2-octadecylbut-2-enedioic acid
CID 174786608
acetic acid;(2Z)-2-ethylideneheptanoic acid
CID 87790702
acetic acid;2-ethylideneheptanoic acid
CID 161103841

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid?
The IUPAC name of (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid (CID 169019327) is (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid.
What is the SMILES notation for (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid?
The canonical SMILES for (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid is CCCCCCCCC/C(=C\C1=C(C)C(=O)C(CO)=C(CO)C1=O)C(=O)O.
What is the InChIKey of (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid?
The InChIKey is YKSKZRMUOSKBOG-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H30O6/c1-3-4-5-6-7-8-9-10-15(21(26)27)11-16-14(2)19(24)17(12-22)18(13-23)20(16)25/h11,22-23H,3-10,12-13H2,1-2H3,(H,26,27)/b15-11+.
What are the key properties of (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid?
(2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid has a molecular weight of 378.47 g/mol, XLogP of 2.89, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4,5-bis(hydroxymethyl)-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methylidene]undecanoic acid is sourced from PubChem (CID 169019327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).