(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate

C14H23ClO2 — CID 4241525

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C14H23ClO2/c1-12(2)9-6-7-14(12,5)10(8-9)17-11(16)13(3,4)15/h9-10H,6-8H2,1-5H3
InChIKeyHWQGWETUJRSEDS-UHFFFAOYSA-N
MW258.79 g/mol
LogP3.76
Rot. Bonds2

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate (PubChem CID 4241525) has the molecular formula C14H23ClO2 and a molecular weight of 258.79 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
PubChem CID4241525
Molecular FormulaC14H23ClO2
Molecular Weight258.79 g/mol
Exact Mass258.14
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate
SMILESCC(C)(Cl)C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C14H23ClO2/c1-12(2)9-6-7-14(12,5)10(8-9)17-11(16)13(3,4)15/h9-10H,6-8H2,1-5H3
InChIKeyHWQGWETUJRSEDS-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate 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

bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,3,3-tetramethylbutanedioate
CID 11374256
bis[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2,2,4,4-tetramethyl-3-oxopentanedioate
CID 11271457
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2,2,3,3-tetrafluoropropanoate
CID 114033260
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
3-hydroxy-3-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonyl]pentanedioic acid
CID 100639157
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloroprop-2-enoate
CID 139519667
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 118982093
[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] N-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]carbamate
CID 10453143

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate (CID 4241525) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate is CC(C)(Cl)C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate?
The InChIKey is HWQGWETUJRSEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClO2/c1-12(2)9-6-7-14(12,5)10(8-9)17-11(16)13(3,4)15/h9-10H,6-8H2,1-5H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate has a molecular weight of 258.79 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 2-chloro-2-methylpropanoate is sourced from PubChem (CID 4241525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).