9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

C15H20O4 — CID 139970844

IUPAC9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCOC(=O)C1CC2CC1C1C3CC(C(=O)O)C(C3)C21
InChIInChI=1S/C15H20O4/c1-19-15(18)11-5-7-3-9(11)13-6-2-8(12(7)13)10(4-6)14(16)17/h6-13H,2-5H2,1H3,(H,16,17)
InChIKeyBRJLHRITPAKLEA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.79
Rot. Bonds2

About 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid

9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (PubChem CID 139970844) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.

Molecular Properties

Compound Name9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
PubChem CID139970844
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
SMILESCOC(=O)C1CC2CC1C1C3CC(C(=O)O)C(C3)C21
InChIInChI=1S/C15H20O4/c1-19-15(18)11-5-7-3-9(11)13-6-2-8(12(7)13)10(4-6)14(16)17/h6-13H,2-5H2,1H3,(H,16,17)
InChIKeyBRJLHRITPAKLEA-UHFFFAOYSA-N
XLogP1.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
methyl (1R,3R,6R,8S)-tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 11183564
methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tricyclo[5.2.1.02,6]decane
CID 90763273
2-methoxycarbonylbicyclo[2.2.1]heptane-7-carboxylic acid
CID 564809
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
(1S,2S,4R,5S)-4,5-dihydroxy-2-methoxycarbonylcyclohexane-1-carboxylic acid
CID 10856936
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
methyl (1R,2S,4R)-4-hydroxybicyclo[4.1.0]heptane-2-carboxylate
CID 164831204
methyl 5,6-di(propan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 91347933
3,4-bis(methoxycarbonyl)cyclohexane-1-carboxylic acid
CID 66983998
3-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 23208873

Frequently Asked Questions

What is the IUPAC name of 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The IUPAC name of 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid (CID 139970844) is 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid.
What is the SMILES notation for 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The canonical SMILES for 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is COC(=O)C1CC2CC1C1C3CC(C(=O)O)C(C3)C21.
What is the InChIKey of 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
The InChIKey is BRJLHRITPAKLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-19-15(18)11-5-7-3-9(11)13-6-2-8(12(7)13)10(4-6)14(16)17/h6-13H,2-5H2,1H3,(H,16,17).
What are the key properties of 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid?
9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxycarbonyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid is sourced from PubChem (CID 139970844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).