(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate

C20H28O2 — CID 58819304

IUPAC(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC2CC1C1C3CC(C4CCC43)C21
InChIInChI=1S/C20H28O2/c1-4-20(22-19(21)10(2)3)9-11-7-16(20)18-15-8-14(17(11)18)12-5-6-13(12)15/h11-18H,2,4-9H2,1,3H3
InChIKeySEFLZOLLMHRJDR-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.20
Rot. Bonds3

About (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate

(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate (PubChem CID 58819304) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
PubChem CID58819304
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC)CC2CC1C1C3CC(C4CCC43)C21
InChIInChI=1S/C20H28O2/c1-4-20(22-19(21)10(2)3)9-11-7-16(20)18-15-8-14(17(11)18)12-5-6-13(12)15/h11-18H,2,4-9H2,1,3H3
InChIKeySEFLZOLLMHRJDR-UHFFFAOYSA-N
XLogP4.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 123904457
(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate
CID 22898195
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
[2-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-4-methylcyclopentyl] 2-methylprop-2-enoate
CID 20700748
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-yl) 2-methylprop-2-enoate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate;(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 159291248
(8-ethyl-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 58823592
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
CID 153487973
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl 2-methylprop-2-enoate
CID 142396736
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-tert-butyl-4,4-dimethylpentanoate
CID 123413634

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate?
The IUPAC name of (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate (CID 58819304) is (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC)CC2CC1C1C3CC(C4CCC43)C21.
What is the InChIKey of (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate?
The InChIKey is SEFLZOLLMHRJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O2/c1-4-20(22-19(21)10(2)3)9-11-7-16(20)18-15-8-14(17(11)18)12-5-6-13(12)15/h11-18H,2,4-9H2,1,3H3.
What are the key properties of (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate?
(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate has a molecular weight of 300.44 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58819304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).