(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate

C19H25NO2 — CID 22898195

IUPAC(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate
SMILES[C-]#[N+]C1CC2CC1C1C3CC(C21)C(CC)(OC(=O)C(=C)C)C3
InChIInChI=1S/C19H25NO2/c1-5-19(22-18(21)10(2)3)9-12-7-14(19)17-11-6-13(16(12)17)15(8-11)20-4/h11-17H,2,5-9H2,1,3H3
InChIKeyPKXCXJUTQIBKKX-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.85
Rot. Bonds3

About (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate

(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate (PubChem CID 22898195) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate
PubChem CID22898195
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate
SMILES[C-]#[N+]C1CC2CC1C1C3CC(C21)C(CC)(OC(=O)C(=C)C)C3
InChIInChI=1S/C19H25NO2/c1-5-19(22-18(21)10(2)3)9-12-7-14(19)17-11-6-13(16(12)17)15(8-11)20-4/h11-17H,2,5-9H2,1,3H3
InChIKeyPKXCXJUTQIBKKX-UHFFFAOYSA-N
XLogP3.85
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-ethyl-4-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecanyl) 2-methylprop-2-enoate
CID 58819304
[8-ethyl-3-(2-methylcyclobutyl)-8-tricyclo[5.2.1.02,6]decanyl] 2-methylprop-2-enoate
CID 123904457
(8-ethyl-8-tetracyclo[5.2.1.13,5.02,6]undecanyl) 2,2-dimethylbutanoate
CID 153487973
[(1R,3S,4S,6S,8S)-4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] prop-2-enoate
CID 138643060
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
(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
[2-(2-bicyclo[2.2.1]heptanyl)-1-ethyl-4-methylcyclopentyl] 2-methylprop-2-enoate
CID 20700748
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl 2-methylprop-2-enoate
CID 142396736
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
(9-ethyl-9-tetracyclo[6.2.2.13,6.02,7]tridecanyl) propanoate
CID 135271641
(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;(4-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate
CID 90731930

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate?
The IUPAC name of (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate (CID 22898195) is (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate?
The canonical SMILES for (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate is [C-]#[N+]C1CC2CC1C1C3CC(C21)C(CC)(OC(=O)C(=C)C)C3.
What is the InChIKey of (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate?
The InChIKey is PKXCXJUTQIBKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-5-19(22-18(21)10(2)3)9-12-7-14(19)17-11-6-13(16(12)17)15(8-11)20-4/h11-17H,2,5-9H2,1,3H3.
What are the key properties of (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate?
(4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate has a molecular weight of 299.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-9-isocyano-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylprop-2-enoate is sourced from PubChem (CID 22898195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).