methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate

C15H20O3 — CID 50936735

IUPACmethyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate
SMILESCCCCCC(=O)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C15H20O3/c1-3-4-5-10-14(16)12-8-6-7-9-13(11-12)15(17)18-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyBGPKPJBHEOIQGI-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.12
Rot. Bonds6

About methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate

methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate (PubChem CID 50936735) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate
PubChem CID50936735
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate
SMILESCCCCCC(=O)C1=CC=CC=C(C(=O)OC)C1
InChIInChI=1S/C15H20O3/c1-3-4-5-10-14(16)12-8-6-7-9-13(11-12)15(17)18-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyBGPKPJBHEOIQGI-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7-oxocyclohepten-1-yl)methyl (E)-but-2-enoate
CID 10889113
Methyl 1-cycloheptene-1-carboxylate
CID 565412
3-Hexyl-5-methylidenefuran-2-one
CID 12914775
ethyl (2E)-2-[(E)-but-2-enylidene]octanoate
CID 11218371
Methyl 2-(2-methylidene-5-oxohexyl)-4-oxocyclohexene-1-carboxylate
CID 71506515
methyl (2E)-2-ethylidenedecanoate
CID 13863971
Ethyl 6-acetylcyclohepta-1,3,5-triene-1-carboxylate
CID 15642722
13-Oxabicyclo[9.3.1]pentadeca-1(14),11(15)-diene-3,12-dione
CID 10799699
Methyl 2-methyl-5-oxocycloheptene-1-carboxylate
CID 11830056
(3E,5Z,18S)-18-methyl-1-oxacyclooctadeca-3,5-diene-2,7-dione
CID 13991030
Methyl 5-oxocycloheptene-1-carboxylate
CID 46187211
(7-Oxocyclohepten-1-yl)methyl but-2-enoate
CID 57374219

Frequently Asked Questions

What is the IUPAC name of methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate?
The IUPAC name of methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate (CID 50936735) is methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate.
What is the SMILES notation for methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate?
The canonical SMILES for methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate is CCCCCC(=O)C1=CC=CC=C(C(=O)OC)C1.
What is the InChIKey of methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate?
The InChIKey is BGPKPJBHEOIQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-4-5-10-14(16)12-8-6-7-9-13(11-12)15(17)18-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate?
methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-hexanoylcyclohepta-1,3,5-triene-1-carboxylate is sourced from PubChem (CID 50936735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).