cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate

C18H24O4 — CID 155259705

IUPACcyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C)C(=O)OC1(C)CC=CC=C1C(=O)OC1CCCCC1
InChIInChI=1S/C18H24O4/c1-13(2)16(19)22-18(3)12-8-7-11-15(18)17(20)21-14-9-5-4-6-10-14/h7-8,11,14H,1,4-6,9-10,12H2,2-3H3
InChIKeyAGPZOZIRKWRSMX-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.63
Rot. Bonds4

About cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate

cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate (PubChem CID 155259705) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate
PubChem CID155259705
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namecyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate
SMILESC=C(C)C(=O)OC1(C)CC=CC=C1C(=O)OC1CCCCC1
InChIInChI=1S/C18H24O4/c1-13(2)16(19)22-18(3)12-8-7-11-15(18)17(20)21-14-9-5-4-6-10-14/h7-8,11,14H,1,4-6,9-10,12H2,2-3H3
InChIKeyAGPZOZIRKWRSMX-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl (4R,5E,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5283218
17,18-dehydro-clavulone I
CID 5283232
clavulone III
CID 5282266
Clavulolactone I
CID 5283229
4-epi-clavulone III
CID 5283239
Methyl (4R,5Z,7E,12alpha,14Z)-4,12-bis(acetyloxy)-9-oxoprosta-5,7,10,14-tetraen-1-oate
CID 5282264
4-epi-clavulone II
CID 5282265
Clavulone IV
CID 5282267
20-acetoxy-clavulone I
CID 5283219
20-acetoxy-clavulone II
CID 5283220
20-acetoxy-clavulone III
CID 5283221
clavulolactone II
CID 5283230

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate (CID 155259705) is cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate is C=C(C)C(=O)OC1(C)CC=CC=C1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is AGPZOZIRKWRSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-13(2)16(19)22-18(3)12-8-7-11-15(18)17(20)21-14-9-5-4-6-10-14/h7-8,11,14H,1,4-6,9-10,12H2,2-3H3.
What are the key properties of cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate?
cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 6-methyl-6-(2-methylprop-2-enoyloxy)cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 155259705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).