4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid

C15H18O4 — CID 163626387

IUPAC4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid
SMILESCC1CCC=C(/C=C/C(=O)OC(C)C#CC(=O)O)C1
InChIInChI=1S/C15H18O4/c1-11-4-3-5-13(10-11)7-9-15(18)19-12(2)6-8-14(16)17/h5,7,9,11-12H,3-4,10H2,1-2H3,(H,16,17)/b9-7+
InChIKeyHSJRXKGHDWYLQQ-VQHVLOKHSA-N
MW262.31 g/mol
LogP2.31
Rot. Bonds3

About 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid

4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid (PubChem CID 163626387) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid.

Molecular Properties

Compound Name4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid
PubChem CID163626387
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid
SMILESCC1CCC=C(/C=C/C(=O)OC(C)C#CC(=O)O)C1
InChIInChI=1S/C15H18O4/c1-11-4-3-5-13(10-11)7-9-15(18)19-12(2)6-8-14(16)17/h5,7,9,11-12H,3-4,10H2,1-2H3,(H,16,17)/b9-7+
InChIKeyHSJRXKGHDWYLQQ-VQHVLOKHSA-N
XLogP2.31
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid?
The IUPAC name of 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid (CID 163626387) is 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid.
What is the SMILES notation for 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid?
The canonical SMILES for 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid is CC1CCC=C(/C=C/C(=O)OC(C)C#CC(=O)O)C1.
What is the InChIKey of 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid?
The InChIKey is HSJRXKGHDWYLQQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H18O4/c1-11-4-3-5-13(10-11)7-9-15(18)19-12(2)6-8-14(16)17/h5,7,9,11-12H,3-4,10H2,1-2H3,(H,16,17)/b9-7+.
What are the key properties of 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid?
4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(5-methylcyclohexen-1-yl)prop-2-enoyl]oxypent-2-ynoic acid is sourced from PubChem (CID 163626387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).