5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid

C14H22O7 — CID 54553675

IUPAC5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid
SMILESC=C(C)C(=O)OCC(CO)OCC(O)CCC(=C)C(=O)O
InChIInChI=1S/C14H22O7/c1-9(2)14(19)21-8-12(6-15)20-7-11(16)5-4-10(3)13(17)18/h11-12,15-16H,1,3-8H2,2H3,(H,17,18)
InChIKeyZLRHAKVQHNRGAT-UHFFFAOYSA-N
MW302.32 g/mol
LogP0.27
Rot. Bonds11

About 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid

5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid (PubChem CID 54553675) has the molecular formula C14H22O7 and a molecular weight of 302.32 g/mol. Its IUPAC name is 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid.

Molecular Properties

Compound Name5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid
PubChem CID54553675
Molecular FormulaC14H22O7
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid
SMILESC=C(C)C(=O)OCC(CO)OCC(O)CCC(=C)C(=O)O
InChIInChI=1S/C14H22O7/c1-9(2)14(19)21-8-12(6-15)20-7-11(16)5-4-10(3)13(17)18/h11-12,15-16H,1,3-8H2,2H3,(H,17,18)
InChIKeyZLRHAKVQHNRGAT-UHFFFAOYSA-N
XLogP0.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxy-2-propoxybutyl) 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 172689953
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
(Z)-2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-3-methylbut-2-enedioic acid
CID 88804644
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210
3-(2-methylprop-2-enoyloxy)-2-phosphanylpropanoic acid
CID 141058700
2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyl]prop-2-enoic acid
CID 54328343
methyl 4-hydroxy-2-methylidene-5-(2-methylprop-2-enoyloxy)pentanoate
CID 174987309
2,3-dihydroxypropyl 2-methylprop-2-enoate;2-hydroxyoctadecanoic acid
CID 53470723
1-O-[2-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] butanedioate
CID 170691807
[2-hydroxy-3-[1,5,6-trihydroxy-3,4-bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]hexan-2-yl]oxypropyl] 2-methylprop-2-enoate
CID 18689299

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid?
The IUPAC name of 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid (CID 54553675) is 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid.
What is the SMILES notation for 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid?
The canonical SMILES for 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid is C=C(C)C(=O)OCC(CO)OCC(O)CCC(=C)C(=O)O.
What is the InChIKey of 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid?
The InChIKey is ZLRHAKVQHNRGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O7/c1-9(2)14(19)21-8-12(6-15)20-7-11(16)5-4-10(3)13(17)18/h11-12,15-16H,1,3-8H2,2H3,(H,17,18).
What are the key properties of 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid?
5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid has a molecular weight of 302.32 g/mol, XLogP of 0.27, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6-[1-hydroxy-3-(2-methylprop-2-enoyloxy)propan-2-yl]oxy-2-methylidenehexanoic acid is sourced from PubChem (CID 54553675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).