4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid

C17H22O4 — CID 67661641

IUPAC4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid
SMILESCCCCC/C=C(/C)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O4/c1-3-4-5-6-7-13(2)17(20)21-12-14-8-10-15(11-9-14)16(18)19/h7-11H,3-6,12H2,1-2H3,(H,18,19)/b13-7-
InChIKeyRHBBNXKOCJIMIN-QPEQYQDCSA-N
MW290.36 g/mol
LogP3.95
Rot. Bonds8

About 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid

4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid (PubChem CID 67661641) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid
PubChem CID67661641
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid
SMILESCCCCC/C=C(/C)C(=O)OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O4/c1-3-4-5-6-7-13(2)17(20)21-12-14-8-10-15(11-9-14)16(18)19/h7-11H,3-6,12H2,1-2H3,(H,18,19)/b13-7-
InChIKeyRHBBNXKOCJIMIN-QPEQYQDCSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid (CID 67661641) is 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid is CCCCC/C=C(/C)C(=O)OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid?
The InChIKey is RHBBNXKOCJIMIN-QPEQYQDCSA-N. The full InChI is InChI=1S/C17H22O4/c1-3-4-5-6-7-13(2)17(20)21-12-14-8-10-15(11-9-14)16(18)19/h7-11H,3-6,12H2,1-2H3,(H,18,19)/b13-7-.
What are the key properties of 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid?
4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid is sourced from PubChem (CID 67661641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).