cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)

C42H54O9 — CID 174840295

IUPACcyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)
SMILESC1CCC1.O=C(O)c1ccc(OC2CCCC2)cc1.O=C(O)c1ccc(OC2CCCC2)cc1.O=C(O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C14H18O3.2C12H14O3.C4H8/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;2*13-12(14)9-5-7-11(8-6-9)15-10-3-1-2-4-10;1-2-4-3-1/h4,7-9,11H,1-3,5-6,10H2,(H,15,16);2*5-8,10H,1-4H2,(H,13,14);1-4H2
InChIKeyDAFRUTKYXWOFOT-UHFFFAOYSA-N
MW702.89 g/mol
LogP10.32
Rot. Bonds10

About cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)

cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid) (PubChem CID 174840295) has the molecular formula C42H54O9 and a molecular weight of 702.89 g/mol. Its IUPAC name is cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid).

Molecular Properties

Compound Namecyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)
PubChem CID174840295
Molecular FormulaC42H54O9
Molecular Weight702.89 g/mol
Exact Mass702.38
IUPAC Namecyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)
SMILESC1CCC1.O=C(O)c1ccc(OC2CCCC2)cc1.O=C(O)c1ccc(OC2CCCC2)cc1.O=C(O)c1cccc(OCC2CCCCC2)c1
InChIInChI=1S/C14H18O3.2C12H14O3.C4H8/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;2*13-12(14)9-5-7-11(8-6-9)15-10-3-1-2-4-10;1-2-4-3-1/h4,7-9,11H,1-3,5-6,10H2,(H,15,16);2*5-8,10H,1-4H2,(H,13,14);1-4H2
InChIKeyDAFRUTKYXWOFOT-UHFFFAOYSA-N
XLogP10.32
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.89
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(cyclooctylmethoxy)benzoic acid
CID 58347494
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
4-(4-cyclohexyloxyphenyl)benzoic acid
CID 23005106
4-[3-(cyclohexylmethoxy)phenyl]-2,4-dioxobutanoic acid
CID 510663
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
3-[2-(cyclopropylmethoxy)ethoxy]benzoic acid
CID 43532308
3-[3-(cyclopropylmethoxy)propoxy]benzoic acid
CID 55180706
1-[3-(cyclohexylmethoxy)phenyl]hexane-1,5-dione
CID 158607530
1-(3-cyclohexyloxyphenyl)ethanone
CID 43208744
1-(7-cyclononyloxycyclodeca-1,3,5,7,9-pentaen-1-yl)ethanone
CID 91060627
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
3-(cycloheptylmethoxy)benzaldehyde
CID 86637613

Frequently Asked Questions

What is the IUPAC name of cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)?
The IUPAC name of cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid) (CID 174840295) is cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid).
What is the SMILES notation for cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)?
The canonical SMILES for cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid) is C1CCC1.O=C(O)c1ccc(OC2CCCC2)cc1.O=C(O)c1ccc(OC2CCCC2)cc1.O=C(O)c1cccc(OCC2CCCCC2)c1.
What is the InChIKey of cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)?
The InChIKey is DAFRUTKYXWOFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3.2C12H14O3.C4H8/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11;2*13-12(14)9-5-7-11(8-6-9)15-10-3-1-2-4-10;1-2-4-3-1/h4,7-9,11H,1-3,5-6,10H2,(H,15,16);2*5-8,10H,1-4H2,(H,13,14);1-4H2.
What are the key properties of cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid)?
cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid) has a molecular weight of 702.89 g/mol, XLogP of 10.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;3-(cyclohexylmethoxy)benzoic acid;bis(4-cyclopentyloxybenzoic acid) is sourced from PubChem (CID 174840295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).