2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid

C18H26O4 — CID 87861077

IUPAC2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c(C2CCCCC2)c1CC
InChIInChI=1S/C18H26O4/c1-3-8-13-12(4-2)14(11-9-6-5-7-10-11)15(18(21)22)17(20)16(13)19/h11,19-20H,3-10H2,1-2H3,(H,21,22)
InChIKeyGEVXYTKLIRDKOU-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.36
Rot. Bonds5

About 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid

2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid (PubChem CID 87861077) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid
PubChem CID87861077
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid
SMILESCCCc1c(O)c(O)c(C(=O)O)c(C2CCCCC2)c1CC
InChIInChI=1S/C18H26O4/c1-3-8-13-12(4-2)14(11-9-6-5-7-10-11)15(18(21)22)17(20)16(13)19/h11,19-20H,3-10H2,1-2H3,(H,21,22)
InChIKeyGEVXYTKLIRDKOU-UHFFFAOYSA-N
XLogP4.36
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid?
The IUPAC name of 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid (CID 87861077) is 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid.
What is the SMILES notation for 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid?
The canonical SMILES for 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid is CCCc1c(O)c(O)c(C(=O)O)c(C2CCCCC2)c1CC.
What is the InChIKey of 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid?
The InChIKey is GEVXYTKLIRDKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-8-13-12(4-2)14(11-9-6-5-7-10-11)15(18(21)22)17(20)16(13)19/h11,19-20H,3-10H2,1-2H3,(H,21,22).
What are the key properties of 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid?
2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid has a molecular weight of 306.40 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-ethyl-5,6-dihydroxy-4-propylbenzoic acid is sourced from PubChem (CID 87861077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).