methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate

C15H21ClO3 — CID 50936821

IUPACmethyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate
SMILESCCCCCC(=O)C1CC(C(=O)OC)=CC=CC1Cl
InChIInChI=1S/C15H21ClO3/c1-3-4-5-9-14(17)12-10-11(15(18)19-2)7-6-8-13(12)16/h6-8,12-13H,3-5,9-10H2,1-2H3
InChIKeyWQLVTKZTSCFAGD-UHFFFAOYSA-N
MW284.78 g/mol
LogP3.42
Rot. Bonds6

About methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate

methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate (PubChem CID 50936821) has the molecular formula C15H21ClO3 and a molecular weight of 284.78 g/mol. Its IUPAC name is methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate
PubChem CID50936821
Molecular FormulaC15H21ClO3
Molecular Weight284.78 g/mol
Exact Mass284.12
IUPAC Namemethyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate
SMILESCCCCCC(=O)C1CC(C(=O)OC)=CC=CC1Cl
InChIInChI=1S/C15H21ClO3/c1-3-4-5-9-14(17)12-10-11(15(18)19-2)7-6-8-13(12)16/h6-8,12-13H,3-5,9-10H2,1-2H3
InChIKeyWQLVTKZTSCFAGD-UHFFFAOYSA-N
XLogP3.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-Chloro-6-methoxycarbonylcyclohepta-3,5-dien-1-yl)-5-oxopentanoic acid
CID 162411255
methyl 2-[(5S,8S,8aR)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate
CID 44226380
Methyl 10-oxobicyclo[4.3.1]deca-2,4,7-triene-8-carboxylate
CID 86053832
methyl 2-[(5S,8S,8aS)-3-chloro-8-methyl-2-oxo-4,5,8,8a-tetrahydro-1H-azulen-5-yl]prop-2-enoate
CID 101481522

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate?
The IUPAC name of methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate (CID 50936821) is methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate?
The canonical SMILES for methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate is CCCCCC(=O)C1CC(C(=O)OC)=CC=CC1Cl.
What is the InChIKey of methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate?
The InChIKey is WQLVTKZTSCFAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO3/c1-3-4-5-9-14(17)12-10-11(15(18)19-2)7-6-8-13(12)16/h6-8,12-13H,3-5,9-10H2,1-2H3.
What are the key properties of methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate?
methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate has a molecular weight of 284.78 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-hexanoylcyclohepta-1,3-diene-1-carboxylate is sourced from PubChem (CID 50936821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).