(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate

C18H22O5 — CID 59366305

IUPAC(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)OC2CCC(C)CC2)cc1
InChIInChI=1S/C18H22O5/c1-3-17(19)22-12-21-15-10-6-14(7-11-15)18(20)23-16-8-4-13(2)5-9-16/h3,6-7,10-11,13,16H,1,4-5,8-9,12H2,2H3
InChIKeyBMMJAXLYZLBBNB-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.49
Rot. Bonds6

About (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate

(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate (PubChem CID 59366305) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate.

Molecular Properties

Compound Name(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate
PubChem CID59366305
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate
SMILESC=CC(=O)OCOc1ccc(C(=O)OC2CCC(C)CC2)cc1
InChIInChI=1S/C18H22O5/c1-3-17(19)22-12-21-15-10-6-14(7-11-15)18(20)23-16-8-4-13(2)5-9-16/h3,6-7,10-11,13,16H,1,4-5,8-9,12H2,2H3
InChIKeyBMMJAXLYZLBBNB-UHFFFAOYSA-N
XLogP3.49
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-methylcyclohexyl) 4-[(4-methylphenoxy)methoxy]benzoate
CID 158315244
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxybenzoyl]oxycyclohexane-1-carboxylic acid
CID 131973821
(4-methoxycarbonylphenyl) 4-(prop-2-enoyloxymethoxy)benzoate
CID 54225786
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[9-ethyl-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-9H-fluoren-2-yl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59768891
4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)benzoyl]oxycyclohexyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 131973742
[6-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 58309164
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The IUPAC name of (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate (CID 59366305) is (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate.
What is the SMILES notation for (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The canonical SMILES for (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate is C=CC(=O)OCOc1ccc(C(=O)OC2CCC(C)CC2)cc1.
What is the InChIKey of (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate?
The InChIKey is BMMJAXLYZLBBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-3-17(19)22-12-21-15-10-6-14(7-11-15)18(20)23-16-8-4-13(2)5-9-16/h3,6-7,10-11,13,16H,1,4-5,8-9,12H2,2H3.
What are the key properties of (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate?
(4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate has a molecular weight of 318.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) 4-(prop-2-enoyloxymethoxy)benzoate is sourced from PubChem (CID 59366305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).