2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid

C15H26O3 — CID 162405723

IUPAC2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid
SMILESC=CCC(COCC)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C15H26O3/c1-3-10-15(14(16)17,12-18-4-2)11-13-8-6-5-7-9-13/h3,13H,1,4-12H2,2H3,(H,16,17)
InChIKeyNXBQLZXSTPHTNG-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.64
Rot. Bonds8

About 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid

2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid (PubChem CID 162405723) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid
PubChem CID162405723
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid
SMILESC=CCC(COCC)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C15H26O3/c1-3-10-15(14(16)17,12-18-4-2)11-13-8-6-5-7-9-13/h3,13H,1,4-12H2,2H3,(H,16,17)
InChIKeyNXBQLZXSTPHTNG-UHFFFAOYSA-N
XLogP3.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid (CID 162405723) is 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid is C=CCC(COCC)(CC1CCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid?
The InChIKey is NXBQLZXSTPHTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-10-15(14(16)17,12-18-4-2)11-13-8-6-5-7-9-13/h3,13H,1,4-12H2,2H3,(H,16,17).
What are the key properties of 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid?
2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid has a molecular weight of 254.37 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-2-(ethoxymethyl)pent-4-enoic acid is sourced from PubChem (CID 162405723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).