2-phenoxydodec-2-enoic acid

C18H26O3 — CID 67926772

IUPAC2-phenoxydodec-2-enoic acid
SMILESCCCCCCCCCC=C(Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-12-15-17(18(19)20)21-16-13-10-9-11-14-16/h9-11,13-15H,2-8,12H2,1H3,(H,19,20)
InChIKeyDDJFDGCPDMNENC-UHFFFAOYSA-N
MW290.40 g/mol
LogP5.17
Rot. Bonds11

About 2-phenoxydodec-2-enoic acid

2-phenoxydodec-2-enoic acid (PubChem CID 67926772) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-phenoxydodec-2-enoic acid.

Molecular Properties

Compound Name2-phenoxydodec-2-enoic acid
PubChem CID67926772
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2-phenoxydodec-2-enoic acid
SMILESCCCCCCCCCC=C(Oc1ccccc1)C(=O)O
InChIInChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-12-15-17(18(19)20)21-16-13-10-9-11-14-16/h9-11,13-15H,2-8,12H2,1H3,(H,19,20)
InChIKeyDDJFDGCPDMNENC-UHFFFAOYSA-N
XLogP5.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.40
LogP ≤ 55.17
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

(Z)-2-phenoxypent-2-enoic acid
CID 70559179
phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
phenyl triacontanoate
CID 54018873
(Z)-2-methoxypentadec-2-enoic acid
CID 87404776
phenyl heptadec-3-enoate
CID 54292851
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of 2-phenoxydodec-2-enoic acid?
The IUPAC name of 2-phenoxydodec-2-enoic acid (CID 67926772) is 2-phenoxydodec-2-enoic acid.
What is the SMILES notation for 2-phenoxydodec-2-enoic acid?
The canonical SMILES for 2-phenoxydodec-2-enoic acid is CCCCCCCCCC=C(Oc1ccccc1)C(=O)O.
What is the InChIKey of 2-phenoxydodec-2-enoic acid?
The InChIKey is DDJFDGCPDMNENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-2-3-4-5-6-7-8-12-15-17(18(19)20)21-16-13-10-9-11-14-16/h9-11,13-15H,2-8,12H2,1H3,(H,19,20).
What are the key properties of 2-phenoxydodec-2-enoic acid?
2-phenoxydodec-2-enoic acid has a molecular weight of 290.40 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxydodec-2-enoic acid is sourced from PubChem (CID 67926772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).