5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid

C14H17ClO5 — CID 162411255

IUPAC5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid
SMILESCOC(=O)C1=CC=CC(Cl)C(C(=O)CCCC(=O)O)C1
InChIInChI=1S/C14H17ClO5/c1-20-14(19)9-4-2-5-11(15)10(8-9)12(16)6-3-7-13(17)18/h2,4-5,10-11H,3,6-8H2,1H3,(H,17,18)
InChIKeyANYLSCDEYFDVDZ-UHFFFAOYSA-N
MW300.74 g/mol
LogP2.09
Rot. Bonds6

About 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid

5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid (PubChem CID 162411255) has the molecular formula C14H17ClO5 and a molecular weight of 300.74 g/mol. Its IUPAC name is 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid
PubChem CID162411255
Molecular FormulaC14H17ClO5
Molecular Weight300.74 g/mol
Exact Mass300.08
IUPAC Name5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid
SMILESCOC(=O)C1=CC=CC(Cl)C(C(=O)CCCC(=O)O)C1
InChIInChI=1S/C14H17ClO5/c1-20-14(19)9-4-2-5-11(15)10(8-9)12(16)6-3-7-13(17)18/h2,4-5,10-11H,3,6-8H2,1H3,(H,17,18)
InChIKeyANYLSCDEYFDVDZ-UHFFFAOYSA-N
XLogP2.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Wqlvtkztscfagd-uhfffaoysa-
CID 50936821
5-(6-Methoxycarbonylcyclohepta-1,3,5-trien-1-yl)-5-oxopentanoic acid
CID 162411102
cyclohexanecarboxylic acid;methyl (2E,4E,6E,8E,10Z,18E,20E)-11-chloro-6,12,22-trimethyl-15-oxotricosa-2,4,6,8,10,18,20-heptaenoate
CID 145386685

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid?
The IUPAC name of 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid (CID 162411255) is 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid is COC(=O)C1=CC=CC(Cl)C(C(=O)CCCC(=O)O)C1.
What is the InChIKey of 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid?
The InChIKey is ANYLSCDEYFDVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO5/c1-20-14(19)9-4-2-5-11(15)10(8-9)12(16)6-3-7-13(17)18/h2,4-5,10-11H,3,6-8H2,1H3,(H,17,18).
What are the key properties of 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid?
5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid has a molecular weight of 300.74 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 162411255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).