octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate

C27H36O3 — CID 18960161

IUPACoctan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(-c2ccc(C3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C27H36O3/c1-3-4-5-6-7-20(2)30-27(29)25-14-12-23(13-15-25)21-8-10-22(11-9-21)24-16-18-26(28)19-17-24/h8-15,20,24,26,28H,3-7,16-19H2,1-2H3
InChIKeyGLIIUWPQASJWPK-UHFFFAOYSA-N
MW408.58 g/mol
LogP6.89
Rot. Bonds9

About octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate

octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate (PubChem CID 18960161) has the molecular formula C27H36O3 and a molecular weight of 408.58 g/mol. Its IUPAC name is octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Nameoctan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate
PubChem CID18960161
Molecular FormulaC27H36O3
Molecular Weight408.58 g/mol
Exact Mass408.27
IUPAC Nameoctan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate
SMILESCCCCCCC(C)OC(=O)c1ccc(-c2ccc(C3CCC(O)CC3)cc2)cc1
InChIInChI=1S/C27H36O3/c1-3-4-5-6-7-20(2)30-27(29)25-14-12-23(13-15-25)21-8-10-22(11-9-21)24-16-18-26(28)19-17-24/h8-15,20,24,26,28H,3-7,16-19H2,1-2H3
InChIKeyGLIIUWPQASJWPK-UHFFFAOYSA-N
XLogP6.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
3-[4-[4-(4-propylcyclohexyl)phenyl]benzoyl]oxybutan-2-yl 4-[4-(4-propylcyclohexyl)phenyl]benzoate
CID 18606933
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate?
The IUPAC name of octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate (CID 18960161) is octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate.
What is the SMILES notation for octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate?
The canonical SMILES for octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate is CCCCCCC(C)OC(=O)c1ccc(-c2ccc(C3CCC(O)CC3)cc2)cc1.
What is the InChIKey of octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate?
The InChIKey is GLIIUWPQASJWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O3/c1-3-4-5-6-7-20(2)30-27(29)25-14-12-23(13-15-25)21-8-10-22(11-9-21)24-16-18-26(28)19-17-24/h8-15,20,24,26,28H,3-7,16-19H2,1-2H3.
What are the key properties of octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate?
octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate has a molecular weight of 408.58 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 4-[4-(4-hydroxycyclohexyl)phenyl]benzoate is sourced from PubChem (CID 18960161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).