5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H28O5 — CID 23550673

IUPAC5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)COC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)O
InChIInChI=1S/C17H28O5/c1-8(2)7-21-11(5)22-17(20)15-13-6-12(9(3)10(13)4)14(15)16(18)19/h8-15H,6-7H2,1-5H3,(H,18,19)
InChIKeyPHYHNBZHCWGZMR-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.79
Rot. Bonds6

About 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid

5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23550673) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23550673
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)COC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)O
InChIInChI=1S/C17H28O5/c1-8(2)7-21-11(5)22-17(20)15-13-6-12(9(3)10(13)4)14(15)16(18)19/h8-15H,6-7H2,1-5H3,(H,18,19)
InChIKeyPHYHNBZHCWGZMR-UHFFFAOYSA-N
XLogP2.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid 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

3-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 284584
Norbornane-2,3-dicarboxylic acid bis-(2-ethyl-hexyl) ester
CID 69185309
3-[6-[2-(Ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 21362173
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)-2-methyl-3-(3-methyl-2-bicyclo[2.2.1]heptanyl)-4-oxobutanoic acid
CID 59002507
(1S,2S,3S,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 10899595
(1S,2S,3R,4R)-Rel-3-(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 10976444
(1S,2S,3S,4R,5S,6R)-3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 139091508
(1S,2R,3S,4R)-3-(Methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 7473845
(1R,2R,3R,4S)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 11745608
Ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 12800684
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
Diethyl 5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 14563503

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 23550673) is 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)COC(C)OC(=O)C1C2CC(C(C)C2C)C1C(=O)O.
What is the InChIKey of 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PHYHNBZHCWGZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O5/c1-8(2)7-21-11(5)22-17(20)15-13-6-12(9(3)10(13)4)14(15)16(18)19/h8-15H,6-7H2,1-5H3,(H,18,19).
What are the key properties of 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[1-(2-methylpropoxy)ethoxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23550673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).