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

C14H16O5 — CID 162411102

IUPAC5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid
SMILESCOC(=O)C1=CC=CC=C(C(=O)CCCC(=O)O)C1
InChIInChI=1S/C14H16O5/c1-19-14(18)11-6-3-2-5-10(9-11)12(15)7-4-8-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyHWJIWHREWSJLSZ-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.80
Rot. Bonds6

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

5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid (PubChem CID 162411102) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid
PubChem CID162411102
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid
SMILESCOC(=O)C1=CC=CC=C(C(=O)CCCC(=O)O)C1
InChIInChI=1S/C14H16O5/c1-19-14(18)11-6-3-2-5-10(9-11)12(15)7-4-8-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17)
InChIKeyHWJIWHREWSJLSZ-UHFFFAOYSA-N
XLogP1.80
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Bgpkpjbheoiqgi-uhfffaoysa-
CID 50936735
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
Methyl 2-hydroxy-6-(3-oxobutyl)cyclohepta-1,6-diene-1-carboxylate
CID 54685703
Methyl 5-oxocycloheptene-1-carboxylate
CID 46187211
Ethyl 5-oxocycloheptene-1-carboxylate
CID 85881647
methyl (2Z)-2-heptylidene-5-oxodecanoate
CID 134999952
methyl (2Z)-2-ethylidene-5-oxodecanoate
CID 135001287
Methyl 6-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]cyclohepta-1,3,5-triene-1-carboxylate
CID 162411103
5-(2-Chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid
CID 162411255
Methyl 6-(5-methoxy-5-oxopentanoyl)cyclohepta-1,3,5-triene-1-carboxylate
CID 162411588
5-Hydroxy-5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)pentanoic acid
CID 162411950
methyl (1E,3E)-cyclododeca-1,3-diene-1-carboxylate
CID 12586574

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid (CID 162411102) is 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid is COC(=O)C1=CC=CC=C(C(=O)CCCC(=O)O)C1.
What is the InChIKey of 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid?
The InChIKey is HWJIWHREWSJLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-19-14(18)11-6-3-2-5-10(9-11)12(15)7-4-8-13(16)17/h2-3,5-6H,4,7-9H2,1H3,(H,16,17).
What are the key properties of 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid?
5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 162411102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).