6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid

C10H14O4 — CID 121455865

IUPAC6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCCOC(=O)C1C2CCC(C(=O)O)C21
InChIInChI=1S/C10H14O4/c1-2-14-10(13)8-5-3-4-6(7(5)8)9(11)12/h5-8H,2-4H2,1H3,(H,11,12)
InChIKeyULCDTDDUBPGVIW-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.91
Rot. Bonds3

About 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid

6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 121455865) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID121455865
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCCOC(=O)C1C2CCC(C(=O)O)C21
InChIInChI=1S/C10H14O4/c1-2-14-10(13)8-5-3-4-6(7(5)8)9(11)12/h5-8H,2-4H2,1H3,(H,11,12)
InChIKeyULCDTDDUBPGVIW-UHFFFAOYSA-N
XLogP0.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-hydroxybicyclo[3.1.0]hexane-6-carboxylate
CID 76818496
ethyl (1R,2R,5R,6R)-2-formylbicyclo[3.1.0]hexane-6-carboxylate
CID 125469534
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
ethyl (1R,6S,7R)-2-hydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 14339029
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
(1S,6R,7S)-8-ethoxycarbonyltricyclo[4.2.2.02,5]dec-3-ene-7-carboxylic acid
CID 166941552
(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
ethyl (1S,5R,6S)-2-(methanesulfonamido)bicyclo[3.1.0]hexane-6-carboxylate
CID 176675254
2-(methylaminomethoxycarbonyl)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 142261596

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid (CID 121455865) is 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid is CCOC(=O)C1C2CCC(C(=O)O)C21.
What is the InChIKey of 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is ULCDTDDUBPGVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-14-10(13)8-5-3-4-6(7(5)8)9(11)12/h5-8H,2-4H2,1H3,(H,11,12).
What are the key properties of 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid?
6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonylbicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 121455865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).