(3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate

C22H36O3 — CID 173177503

IUPAC(3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate
SMILESCCCCC(CC)CC=C(C)C(=O)OC(=O)C(C)=CC1CCCCC1
InChIInChI=1S/C22H36O3/c1-5-7-11-19(6-2)15-14-17(3)21(23)25-22(24)18(4)16-20-12-9-8-10-13-20/h14,16,19-20H,5-13,15H2,1-4H3
InChIKeyRWXDYVZJSOCKJM-UHFFFAOYSA-N
MW348.53 g/mol
LogP6.14
Rot. Bonds9

About (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate

(3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate (PubChem CID 173177503) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate.

Molecular Properties

Compound Name(3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate
PubChem CID173177503
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate
SMILESCCCCC(CC)CC=C(C)C(=O)OC(=O)C(C)=CC1CCCCC1
InChIInChI=1S/C22H36O3/c1-5-7-11-19(6-2)15-14-17(3)21(23)25-22(24)18(4)16-20-12-9-8-10-13-20/h14,16,19-20H,5-13,15H2,1-4H3
InChIKeyRWXDYVZJSOCKJM-UHFFFAOYSA-N
XLogP6.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
butyl 3-cyclohexyl-2-methylprop-2-enoate
CID 67443261
butyl (E)-3-cyclohexyl-2-methylprop-2-enoate
CID 87402631
2-methylpropyl 5-ethyl-2-methylnon-2-enoate
CID 173363777
bis(2-methylprop-2-enoyl) 4-(3-ethylheptylidene)-2-methylpent-2-enedioate
CID 88605799
cyclohexyl 3-cyclohexyl-2-methylprop-2-enoate
CID 57027982
ethane-1,2-diol;5-ethyl-2-methylnon-2-enoic acid
CID 173238030
methyl (Z)-3-cyclohexyl-2-methylprop-2-enoate
CID 22862396
5-ethyl-2-methylheptadec-2-enoic acid
CID 123385877
2-ethylhexyl 5-hydroxy-2-methylhex-2-enoate
CID 91537636
(1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium
CID 70379427
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate?
The IUPAC name of (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate (CID 173177503) is (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate.
What is the SMILES notation for (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate?
The canonical SMILES for (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate is CCCCC(CC)CC=C(C)C(=O)OC(=O)C(C)=CC1CCCCC1.
What is the InChIKey of (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate?
The InChIKey is RWXDYVZJSOCKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-7-11-19(6-2)15-14-17(3)21(23)25-22(24)18(4)16-20-12-9-8-10-13-20/h14,16,19-20H,5-13,15H2,1-4H3.
What are the key properties of (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate?
(3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate has a molecular weight of 348.53 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexyl-2-methylprop-2-enoyl) 5-ethyl-2-methylnon-2-enoate is sourced from PubChem (CID 173177503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).