2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid

C16H26O4 — CID 71401425

IUPAC2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)CCC(C2CCCCC2)CC1
InChIInChI=1S/C16H26O4/c17-14(18)10-16(11-15(19)20)8-6-13(7-9-16)12-4-2-1-3-5-12/h12-13H,1-11H2,(H,17,18)(H,19,20)
InChIKeyKFIBBKYCCVVPME-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.69
Rot. Bonds5

About 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid

2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid (PubChem CID 71401425) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid
PubChem CID71401425
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)O)CCC(C2CCCCC2)CC1
InChIInChI=1S/C16H26O4/c17-14(18)10-16(11-15(19)20)8-6-13(7-9-16)12-4-2-1-3-5-12/h12-13H,1-11H2,(H,17,18)(H,19,20)
InChIKeyKFIBBKYCCVVPME-UHFFFAOYSA-N
XLogP3.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid
CID 57438053
2-[(3aR,7aS)-2-(methylaminomethyl)-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl]acetic acid
CID 71211585
sodium 2-[1-(hydroxymethyl)cyclohexyl]acetic acid
CID 162368007
2-[1-[2-[cyclohexylmethyl(methyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
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CID 67293698
2-[1-[(cyclohexanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164623
2-[1-[(cycloheptanecarbonylamino)methyl]cyclobutyl]acetic acid
CID 81164488
1-(4-cyclohexyl-1-propylcyclohexyl)cyclohexane-1-carboxamide
CID 18607603
2-[1-[[(2-cycloheptylacetyl)amino]methyl]cyclobutyl]acetic acid
CID 114457209
2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 116634316
2-[1-[(cyclohexylcarbamoylamino)methyl]cyclobutyl]acetic acid
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ethane;2-[1-(2-oxopropyl)cyclopentyl]acetic acid
CID 143530710

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid (CID 71401425) is 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid is O=C(O)CC1(CC(=O)O)CCC(C2CCCCC2)CC1.
What is the InChIKey of 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid?
The InChIKey is KFIBBKYCCVVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c17-14(18)10-16(11-15(19)20)8-6-13(7-9-16)12-4-2-1-3-5-12/h12-13H,1-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid?
2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid has a molecular weight of 282.38 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid is sourced from PubChem (CID 71401425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).