(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C19H30O4 — CID 102398053

IUPAC(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCCC[C@@H]1[C@@H](C(=O)O)[C@@]2(C)C=C[C@]1(C)CC2
InChIInChI=1S/C19H30O4/c1-17(2,3)16(22)23-12-6-7-13-14(15(20)21)19(5)10-8-18(13,4)9-11-19/h8,10,13-14H,6-7,9,11-12H2,1-5H3,(H,20,21)/t13-,14+,18-,19+/m1/s1
InChIKeyXOTCNFCOZBLARG-CFGMGRTJSA-N
MW322.45 g/mol
LogP4.05
Rot. Bonds5

About (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid

(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 102398053) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID102398053
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCC(C)(C)C(=O)OCCC[C@@H]1[C@@H](C(=O)O)[C@@]2(C)C=C[C@]1(C)CC2
InChIInChI=1S/C19H30O4/c1-17(2,3)16(22)23-12-6-7-13-14(15(20)21)19(5)10-8-18(13,4)9-11-19/h8,10,13-14H,6-7,9,11-12H2,1-5H3,(H,20,21)/t13-,14+,18-,19+/m1/s1
InChIKeyXOTCNFCOZBLARG-CFGMGRTJSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-acetyloxypropyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 174743906
zinc bis(pentyl 2,2-dimethylpropanoate)
CID 10971564
3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate
CID 15785513
(3-chloro-3-oxopropyl) 2,2-dimethylpropanoate
CID 135073492
heptadecyl 2,2-dimethylpropanoate
CID 568514
6-[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hexyl 2,2-dimethylpropanoate
CID 15851152
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
3,3,3-trichloropropyl 2,2-dimethylpropanoate
CID 173447472
1-methyl-4-propan-2-ylbicyclo[2.2.2]oct-5-ene-2,3-dicarboxylic acid
CID 14244006
11-[chloro(dimethyl)silyl]undecyl 2,2-dimethylpropanoate
CID 101408302
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 102398053) is (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CC(C)(C)C(=O)OCCC[C@@H]1[C@@H](C(=O)O)[C@@]2(C)C=C[C@]1(C)CC2.
What is the InChIKey of (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is XOTCNFCOZBLARG-CFGMGRTJSA-N. The full InChI is InChI=1S/C19H30O4/c1-17(2,3)16(22)23-12-6-7-13-14(15(20)21)19(5)10-8-18(13,4)9-11-19/h8,10,13-14H,6-7,9,11-12H2,1-5H3,(H,20,21)/t13-,14+,18-,19+/m1/s1.
What are the key properties of (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 322.45 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 102398053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).