5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid

C14H18O5 — CID 162411950

IUPAC5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid
SMILESCOC(=O)C1=CC=CC=C(C(O)CCCC(=O)O)C1
InChIInChI=1S/C14H18O5/c1-19-14(18)11-6-3-2-5-10(9-11)12(15)7-4-8-13(16)17/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,16,17)
InChIKeyUEMBGFSPAJABRC-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.59
Rot. Bonds6

About 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid

5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid (PubChem CID 162411950) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid
PubChem CID162411950
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid
SMILESCOC(=O)C1=CC=CC=C(C(O)CCCC(=O)O)C1
InChIInChI=1S/C14H18O5/c1-19-14(18)11-6-3-2-5-10(9-11)12(15)7-4-8-13(16)17/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,16,17)
InChIKeyUEMBGFSPAJABRC-UHFFFAOYSA-N
XLogP1.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R,4S)-3,4-dihydroxycyclohexene-1-carboxylate
CID 15059813
(e)-4-Hydroxy-dodec-2-enedioic acid dimethyl ester
CID 129826030
Ethyl 5-hydroxycyclohepta-1,3-diene-1-carboxylate
CID 13940558
methyl 6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134852806
methyl 6-[(1S)-1-hydroxyhexyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 134852917
methyl (E,5S,6R)-5,6-dihydroxy-8-[6-[(1R)-1-hydroxyhexyl]cyclohepta-1,3,5-trien-1-yl]oct-7-enoate
CID 134853219
methyl (7E,9E,11S)-5,11-dihydroxy-11-methoxyundeca-7,9-dienoate
CID 134894078
methyl 6-[(2S)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate
CID 162398863
methyl 6-[(1R)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 162410728
methyl 6-[(1S)-1-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 162410729
methyl 6-[(2R)-6-oxooxan-2-yl]cyclohepta-1,3,5-triene-1-carboxylate
CID 162410977
5-(6-Methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid
CID 162411102

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid?
The IUPAC name of 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid (CID 162411950) is 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid.
What is the SMILES notation for 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid?
The canonical SMILES for 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid is COC(=O)C1=CC=CC=C(C(O)CCCC(=O)O)C1.
What is the InChIKey of 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid?
The InChIKey is UEMBGFSPAJABRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-19-14(18)11-6-3-2-5-10(9-11)12(15)7-4-8-13(16)17/h2-3,5-6,12,15H,4,7-9H2,1H3,(H,16,17).
What are the key properties of 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid?
5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid has a molecular weight of 266.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid is sourced from PubChem (CID 162411950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).