[2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate

C18H30O3 — CID 139800990

IUPAC[2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC(OC1CC2CCC1(C)C2(C)C)C(C)(C)C
InChIInChI=1S/C18H30O3/c1-8-14(19)21-15(16(2,3)4)20-13-11-12-9-10-18(13,7)17(12,5)6/h8,12-13,15H,1,9-11H2,2-7H3
InChIKeyGSWHOAOUFQJKQE-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.32
Rot. Bonds4

About [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate

[2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate (PubChem CID 139800990) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate.

Molecular Properties

Compound Name[2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate
PubChem CID139800990
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate
SMILESC=CC(=O)OC(OC1CC2CCC1(C)C2(C)C)C(C)(C)C
InChIInChI=1S/C18H30O3/c1-8-14(19)21-15(16(2,3)4)20-13-11-12-9-10-18(13,7)17(12,5)6/h8,12-13,15H,1,9-11H2,2-7H3
InChIKeyGSWHOAOUFQJKQE-UHFFFAOYSA-N
XLogP4.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-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

[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
2-but-3-en-2-yloxy-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 70123120
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
methyl prop-2-enoate;(1S,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174921390
(1S,2S,4S)-1,7,7-trimethyl-2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]bicyclo[2.2.1]heptane
CID 101328279
prop-2-enoic acid;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 174869515
2-methyl-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pent-2-enoic acid
CID 66951278
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
CID 4241525
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
CID 15965832
bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate
CID 11271457
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate?
The IUPAC name of [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate (CID 139800990) is [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate.
What is the SMILES notation for [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate?
The canonical SMILES for [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate is C=CC(=O)OC(OC1CC2CCC1(C)C2(C)C)C(C)(C)C.
What is the InChIKey of [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate?
The InChIKey is GSWHOAOUFQJKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-8-14(19)21-15(16(2,3)4)20-13-11-12-9-10-18(13,7)17(12,5)6/h8,12-13,15H,1,9-11H2,2-7H3.
What are the key properties of [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate?
[2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate has a molecular weight of 294.44 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl] prop-2-enoate is sourced from PubChem (CID 139800990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).