1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate

C18H30O2 — CID 164546417

IUPAC1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCCC(CCCCC1)CC2
InChIInChI=1S/C18H30O2/c1-15(2)17(19)20-18-12-7-3-5-9-16(11-14-18)10-6-4-8-13-18/h16H,1,3-14H2,2H3
InChIKeyQBACACLPAMBGNF-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.17
Rot. Bonds2

About 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate

1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate (PubChem CID 164546417) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
PubChem CID164546417
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CCCCCC(CCCCC1)CC2
InChIInChI=1S/C18H30O2/c1-15(2)17(19)20-18-12-7-3-5-9-16(11-14-18)10-6-4-8-13-18/h16H,1,3-14H2,2H3
InChIKeyQBACACLPAMBGNF-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bicyclo[6.2.2]dodecanyl 2-methylprop-2-enoate
CID 164546621
1-bicyclo[5.3.2]dodecanyl 2-methylprop-2-enoate
CID 164546575
1-bicyclo[3.3.2]decanyl acetate
CID 14119621
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
(1-cyclohexyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533389
1-bicyclo[3.3.2]decanyl prop-2-enoate
CID 164546503
1-bicyclo[4.4.3]tridecanyl prop-2-enoate
CID 169221780
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
acetic acid;1-bicyclo[2.2.2]octanyl acetate
CID 70587796
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
(1-cyclopropyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533362
(4-cyclopropylspiro[4.5]decan-4-yl) 2-methylprop-2-enoate
CID 122533410

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate?
The IUPAC name of 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate (CID 164546417) is 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate?
The canonical SMILES for 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate is C=C(C)C(=O)OC12CCCCCC(CCCCC1)CC2.
What is the InChIKey of 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate?
The InChIKey is QBACACLPAMBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-15(2)17(19)20-18-12-7-3-5-9-16(11-14-18)10-6-4-8-13-18/h16H,1,3-14H2,2H3.
What are the key properties of 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate?
1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate has a molecular weight of 278.44 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate is sourced from PubChem (CID 164546417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).