(Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid

C15H18O4 — CID 6435565

IUPAC(Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid
SMILESCCCCC(OC(=O)/C=C\C(=O)O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,10-11,13H,2-3,9H2,1H3,(H,16,17)/b11-10-
InChIKeySROBQEVKVSDXFQ-KHPPLWFESA-N
MW262.31 g/mol
LogP3.10
Rot. Bonds7

About (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid

(Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid (PubChem CID 6435565) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid
PubChem CID6435565
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid
SMILESCCCCC(OC(=O)/C=C\C(=O)O)c1ccccc1
InChIInChI=1S/C15H18O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,10-11,13H,2-3,9H2,1H3,(H,16,17)/b11-10-
InChIKeySROBQEVKVSDXFQ-KHPPLWFESA-N
XLogP3.10
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid (CID 6435565) is (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid is CCCCC(OC(=O)/C=C\C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid?
The InChIKey is SROBQEVKVSDXFQ-KHPPLWFESA-N. The full InChI is InChI=1S/C15H18O4/c1-2-3-9-13(12-7-5-4-6-8-12)19-15(18)11-10-14(16)17/h4-8,10-11,13H,2-3,9H2,1H3,(H,16,17)/b11-10-.
What are the key properties of (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid?
(Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid has a molecular weight of 262.31 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-(1-phenylpentoxy)but-2-enoic acid is sourced from PubChem (CID 6435565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).