acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

C14H24O4 — CID 118982093

IUPACacetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O.CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H20O2.C2H4O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3;1-2(3)4/h9-10H,5-7H2,1-4H3;1H3,(H,3,4)/t9-,10+,12+;/m0./s1
InChIKeyBMNCQKBUZAJGDV-HXINOFRHSA-N
MW256.34 g/mol
LogP2.86
Rot. Bonds1

About acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate

acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 118982093) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Nameacetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID118982093
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Nameacetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)O.CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C12H20O2.C2H4O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3;1-2(3)4/h9-10H,5-7H2,1-4H3;1H3,(H,3,4)/t9-,10+,12+;/m0./s1
InChIKeyBMNCQKBUZAJGDV-HXINOFRHSA-N
XLogP2.86
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 66836214
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 6950273
ethene;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 134330267
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] hydrogen carbonate
CID 137480256
2-oxo-2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]acetic acid
CID 174735483
(Z)-4-oxo-4-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]but-2-enoic acid
CID 94860445
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] cyclopropanecarboxylate
CID 140960699
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
2-methylprop-2-enoic acid;[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 66952615
[(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
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] penta-2,3-dienedioate
CID 15965832
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate (CID 118982093) is acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)O.CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is BMNCQKBUZAJGDV-HXINOFRHSA-N. The full InChI is InChI=1S/C12H20O2.C2H4O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3;1-2(3)4/h9-10H,5-7H2,1-4H3;1H3,(H,3,4)/t9-,10+,12+;/m0./s1.
What are the key properties of acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate?
acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 256.34 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 118982093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).