tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate

C19H30O4 — CID 130346661

IUPACtert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate
SMILESC=C1CC(C)CC(CCC(=O)OCC(=C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30O4/c1-13-9-14(2)11-16(10-13)7-8-17(20)22-12-15(3)18(21)23-19(4,5)6/h14,16H,1,3,7-12H2,2,4-6H3
InChIKeyUHXFIEUCZGJYLI-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.20
Rot. Bonds6

About tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate

tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate (PubChem CID 130346661) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate
PubChem CID130346661
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate
SMILESC=C1CC(C)CC(CCC(=O)OCC(=C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H30O4/c1-13-9-14(2)11-16(10-13)7-8-17(20)22-12-15(3)18(21)23-19(4,5)6/h14,16H,1,3,7-12H2,2,4-6H3
InChIKeyUHXFIEUCZGJYLI-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-cyclohexylprop-2-enoate
CID 11019501
Ethyl 2-(cyclohexylmethyl)acrylate
CID 11745574
Methyl 2-[acetyloxy(cyclohexyl)methyl]prop-2-enoate
CID 102177746
[3-Oxo-3-(2,2,3,3,3-pentafluoropropoxy)propyl] 2-(cyclohexylmethyl)prop-2-enoate
CID 87164217
ethyl 2-methylidene-5-[(1R)-5-methylidene-2-oxocyclohexyl]pentanoate
CID 11414035
ethyl (4R)-4-ethyl-2-methylidenehexadecanoate
CID 134850490
Methyl 2-[acetyloxy(cyclopentyl)methyl]prop-2-enoate
CID 139261977
1-O-ethyl 6-O-methyl 2-methylidene-4-pentylhexanedioate
CID 162408150
Ethyl 4-methyl-2-methylidenehenicosanoate
CID 575188
Ethyl 2-[(3-oxocyclohexyl)methyl]prop-2-enoate
CID 10081849
Ethyl 5-(1-hydroxycyclohexyl)-2-methylidenepentanoate
CID 10538031
1-Oxaspiro[4.5]decane-4-butanoic acid, 3-methylene-2-oxo-, ethyl ester
CID 11076841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate (CID 130346661) is tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate is C=C1CC(C)CC(CCC(=O)OCC(=C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate?
The InChIKey is UHXFIEUCZGJYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-13-9-14(2)11-16(10-13)7-8-17(20)22-12-15(3)18(21)23-19(4,5)6/h14,16H,1,3,7-12H2,2,4-6H3.
What are the key properties of tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate?
tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate has a molecular weight of 322.45 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(3-methyl-5-methylidenecyclohexyl)propanoyloxymethyl]prop-2-enoate is sourced from PubChem (CID 130346661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).