4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate

C22H30O10 — CID 174791257

IUPAC4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(=C)C.CC=C(O)C(O)(C=C(C)C(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C12H16O6.C10H14O4/c1-4-9(13)12(18,5-7(2)10(14)15)6-8(3)11(16)17;1-7(2)9(11)13-5-6-14-10(12)8(3)4/h4-6,13,18H,1-3H3,(H,14,15)(H,16,17);1,3,5-6H2,2,4H3
InChIKeyQOGQCOSPTHXESB-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.47
Rot. Bonds10

About 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate

4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate (PubChem CID 174791257) has the molecular formula C22H30O10 and a molecular weight of 454.47 g/mol. Its IUPAC name is 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
PubChem CID174791257
Molecular FormulaC22H30O10
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)C(=C)C.CC=C(O)C(O)(C=C(C)C(=O)O)C=C(C)C(=O)O
InChIInChI=1S/C12H16O6.C10H14O4/c1-4-9(13)12(18,5-7(2)10(14)15)6-8(3)11(16)17;1-7(2)9(11)13-5-6-14-10(12)8(3)4/h4-6,13,18H,1-3H3,(H,14,15)(H,16,17);1,3,5-6H2,2,4H3
InChIKeyQOGQCOSPTHXESB-UHFFFAOYSA-N
XLogP2.47
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
bis(2-methylprop-2-enoic acid);2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 158009828
2-methylbut-2-enoic acid;prop-2-enyl 2-methylprop-2-enoate
CID 173460089
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 2-methylprop-2-enoate
CID 58535870
2-hydroperoxyethyl 2-methylprop-2-enoate
CID 18987502

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
The IUPAC name of 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate (CID 174791257) is 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)C(=C)C.CC=C(O)C(O)(C=C(C)C(=O)O)C=C(C)C(=O)O.
What is the InChIKey of 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
The InChIKey is QOGQCOSPTHXESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O6.C10H14O4/c1-4-9(13)12(18,5-7(2)10(14)15)6-8(3)11(16)17;1-7(2)9(11)13-5-6-14-10(12)8(3)4/h4-6,13,18H,1-3H3,(H,14,15)(H,16,17);1,3,5-6H2,2,4H3.
What are the key properties of 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate?
4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate has a molecular weight of 454.47 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(1-hydroxyprop-1-enyl)-2,6-dimethylhepta-2,5-dienedioic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 174791257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).