(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid

C26H42O3 — CID 67329691

IUPAC(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CC)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C26H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(4-2,25(27)28)29-24-21-18-17-19-22-24/h11-12,17-19,21-22H,3-10,13-16,20,23H2,1-2H3,(H,27,28)/b12-11-
InChIKeyLIDIFRLYYPVFEL-QXMHVHEDSA-N
MW402.62 g/mol
LogP7.95
Rot. Bonds18

About (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid

(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid (PubChem CID 67329691) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
PubChem CID67329691
Molecular FormulaC26H42O3
Molecular Weight402.62 g/mol
Exact Mass402.31
IUPAC Name(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCC(CC)(Oc1ccccc1)C(=O)O
InChIInChI=1S/C26H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(4-2,25(27)28)29-24-21-18-17-19-22-24/h11-12,17-19,21-22H,3-10,13-16,20,23H2,1-2H3,(H,27,28)/b12-11-
InChIKeyLIDIFRLYYPVFEL-QXMHVHEDSA-N
XLogP7.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-pentyl-2-phenoxyheptanoic acid
CID 150989456
phenyl heptadec-3-enoate
CID 54292851
phenyl (E)-triacont-2-enoate
CID 23321595
phenyl docos-2-enoate
CID 54459055
2-phenoxy-2-propoxyhexadecanoic acid
CID 175401556
2-ethoxy-2-(2-phenoxyethyl)nonanoic acid
CID 151537515
1,1-diphenoxydecoxybenzene
CID 150135541
2-ethyl-2-methoxyoctadecanoic acid
CID 174934080
2-(3,4-dihydro-2H-chromen-6-yloxy)-2-ethyldodecanoic acid
CID 70013134
CID 70492452
CID 70492452
(9Z,12Z)-2-prop-2-enoyloxy-2-propyloctadeca-9,12-dienoic acid
CID 151809666
(9Z,12Z)-2,2-diphenyloctadeca-9,12-dienamide
CID 122703905

Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid?
The IUPAC name of (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid (CID 67329691) is (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid.
What is the SMILES notation for (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid?
The canonical SMILES for (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCC(CC)(Oc1ccccc1)C(=O)O.
What is the InChIKey of (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid?
The InChIKey is LIDIFRLYYPVFEL-QXMHVHEDSA-N. The full InChI is InChI=1S/C26H42O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(4-2,25(27)28)29-24-21-18-17-19-22-24/h11-12,17-19,21-22H,3-10,13-16,20,23H2,1-2H3,(H,27,28)/b12-11-.
What are the key properties of (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid?
(Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid has a molecular weight of 402.62 g/mol, XLogP of 7.95, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-2-phenoxyoctadec-9-enoic acid is sourced from PubChem (CID 67329691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).