(2Z)-2-(1-phenoxypropylidene)undecanoic acid

C20H30O3 — CID 66669493

IUPAC(2Z)-2-(1-phenoxypropylidene)undecanoic acid
SMILESCCCCCCCCC/C(C(=O)O)=C(\CC)Oc1ccccc1
InChIInChI=1S/C20H30O3/c1-3-5-6-7-8-9-13-16-18(20(21)22)19(4-2)23-17-14-11-10-12-15-17/h10-12,14-15H,3-9,13,16H2,1-2H3,(H,21,22)/b19-18-
InChIKeyDWLPVINLWPCEQV-HNENSFHCSA-N
MW318.46 g/mol
LogP5.95
Rot. Bonds12

About (2Z)-2-(1-phenoxypropylidene)undecanoic acid

(2Z)-2-(1-phenoxypropylidene)undecanoic acid (PubChem CID 66669493) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (2Z)-2-(1-phenoxypropylidene)undecanoic acid.

Molecular Properties

Compound Name(2Z)-2-(1-phenoxypropylidene)undecanoic acid
PubChem CID66669493
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(2Z)-2-(1-phenoxypropylidene)undecanoic acid
SMILESCCCCCCCCC/C(C(=O)O)=C(\CC)Oc1ccccc1
InChIInChI=1S/C20H30O3/c1-3-5-6-7-8-9-13-16-18(20(21)22)19(4-2)23-17-14-11-10-12-15-17/h10-12,14-15H,3-9,13,16H2,1-2H3,(H,21,22)/b19-18-
InChIKeyDWLPVINLWPCEQV-HNENSFHCSA-N
XLogP5.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-ethylpentadec-3-en-3-yloxybenzene
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phenyl hexapentacontanoate
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phenyl hexacosanoate
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phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503
2-[hydroxy(phenyl)methylidene]heptanoic acid
CID 70376341
2-benzhydrylidenedecanoic acid
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phenyl 2-methylidenenonanoate
CID 102083402
phenoxybenzene;tetradecanoic acid
CID 175422794

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(1-phenoxypropylidene)undecanoic acid?
The IUPAC name of (2Z)-2-(1-phenoxypropylidene)undecanoic acid (CID 66669493) is (2Z)-2-(1-phenoxypropylidene)undecanoic acid.
What is the SMILES notation for (2Z)-2-(1-phenoxypropylidene)undecanoic acid?
The canonical SMILES for (2Z)-2-(1-phenoxypropylidene)undecanoic acid is CCCCCCCCC/C(C(=O)O)=C(\CC)Oc1ccccc1.
What is the InChIKey of (2Z)-2-(1-phenoxypropylidene)undecanoic acid?
The InChIKey is DWLPVINLWPCEQV-HNENSFHCSA-N. The full InChI is InChI=1S/C20H30O3/c1-3-5-6-7-8-9-13-16-18(20(21)22)19(4-2)23-17-14-11-10-12-15-17/h10-12,14-15H,3-9,13,16H2,1-2H3,(H,21,22)/b19-18-.
What are the key properties of (2Z)-2-(1-phenoxypropylidene)undecanoic acid?
(2Z)-2-(1-phenoxypropylidene)undecanoic acid has a molecular weight of 318.46 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-phenoxypropylidene)undecanoic acid is sourced from PubChem (CID 66669493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).