4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid

C18H30O6 — CID 118325726

IUPAC4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid
SMILESCCCCCCCCCC(O)(C=C(C)C(=O)O)OC=C(C)C(=O)O
InChIInChI=1S/C18H30O6/c1-4-5-6-7-8-9-10-11-18(23,12-14(2)16(19)20)24-13-15(3)17(21)22/h12-13,23H,4-11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyTZZXZTCHXVHQIN-UHFFFAOYSA-N
MW342.43 g/mol
LogP3.85
Rot. Bonds13

About 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid

4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid (PubChem CID 118325726) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid.

Molecular Properties

Compound Name4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid
PubChem CID118325726
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid
SMILESCCCCCCCCCC(O)(C=C(C)C(=O)O)OC=C(C)C(=O)O
InChIInChI=1S/C18H30O6/c1-4-5-6-7-8-9-10-11-18(23,12-14(2)16(19)20)24-13-15(3)17(21)22/h12-13,23H,4-11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyTZZXZTCHXVHQIN-UHFFFAOYSA-N
XLogP3.85
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;2-methyl-3-octanoyloxyprop-2-enoic acid
CID 173046305
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
icosane;oxalic acid
CID 175691290
acetic acid;decane
CID 172853582

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid?
The IUPAC name of 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid (CID 118325726) is 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid.
What is the SMILES notation for 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid?
The canonical SMILES for 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid is CCCCCCCCCC(O)(C=C(C)C(=O)O)OC=C(C)C(=O)O.
What is the InChIKey of 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid?
The InChIKey is TZZXZTCHXVHQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-4-5-6-7-8-9-10-11-18(23,12-14(2)16(19)20)24-13-15(3)17(21)22/h12-13,23H,4-11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid?
4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid has a molecular weight of 342.43 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyprop-1-enoxy)-4-hydroxy-2-methyltridec-2-enoic acid is sourced from PubChem (CID 118325726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).