[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate

C18H26O3 — CID 176725511

IUPAC[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
SMILESCCC(O)(CC)c1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H26O3/c1-3-18(20,4-2)15-11-8-12-16(13-15)21-17(19)14-9-6-5-7-10-14/h8,11-14,20H,3-7,9-10H2,1-2H3
InChIKeyIPLHKELMQYFRTI-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.18
Rot. Bonds5

About [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate

[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate (PubChem CID 176725511) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
PubChem CID176725511
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
SMILESCCC(O)(CC)c1cccc(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C18H26O3/c1-3-18(20,4-2)15-11-8-12-16(13-15)21-17(19)14-9-6-5-7-10-14/h8,11-14,20H,3-7,9-10H2,1-2H3
InChIKeyIPLHKELMQYFRTI-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate?
The IUPAC name of [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate (CID 176725511) is [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate?
The canonical SMILES for [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate is CCC(O)(CC)c1cccc(OC(=O)C2CCCCC2)c1.
What is the InChIKey of [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate?
The InChIKey is IPLHKELMQYFRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-18(20,4-2)15-11-8-12-16(13-15)21-17(19)14-9-6-5-7-10-14/h8,11-14,20H,3-7,9-10H2,1-2H3.
What are the key properties of [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate?
[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate has a molecular weight of 290.40 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 176725511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).