3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid

C18H22O3 — CID 139304836

IUPAC3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC/C=C/CCC)cc1
InChIInChI=1S/C18H22O3/c1-3-5-6-7-13-21-17-11-9-15(10-12-17)16(8-4-2)14-18(19)20/h6-7,9-12,16H,3,5,13-14H2,1-2H3,(H,19,20)/b7-6+
InChIKeyOOHZSELGUGXHBB-VOTSOKGWSA-N
MW286.37 g/mol
LogP4.00
Rot. Bonds8

About 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid

3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid (PubChem CID 139304836) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid
PubChem CID139304836
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC/C=C/CCC)cc1
InChIInChI=1S/C18H22O3/c1-3-5-6-7-13-21-17-11-9-15(10-12-17)16(8-4-2)14-18(19)20/h6-7,9-12,16H,3,5,13-14H2,1-2H3,(H,19,20)/b7-6+
InChIKeyOOHZSELGUGXHBB-VOTSOKGWSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic 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

(3S)-3-[4-[(2S)-2-methylbutoxy]phenyl]hex-4-ynoic acid
CID 138740381
(3S)-3-(4-pent-2-ynoxyphenyl)hex-4-ynoic acid
CID 138740515
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
(3R)-3-(4-phenylmethoxyphenyl)hex-4-ynoic acid
CID 59132754
(3S)-3-(4-pentan-3-yloxyphenyl)hex-4-ynoic acid
CID 138740408
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
(3S)-3-[4-[(4-bromophenyl)methoxy]phenyl]hex-4-ynoic acid
CID 68673801
methyl (3S)-3-[4-[(2E,4E)-hexa-2,4-dienoxy]phenyl]hex-4-ynoate
CID 138740201
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
3-[4-[(2-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 16726098
3-[4-[(E)-2,4-dimethyl-6-oxooct-2-enoxy]phenyl]hex-4-ynoic acid
CID 143797209

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid (CID 139304836) is 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC/C=C/CCC)cc1.
What is the InChIKey of 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid?
The InChIKey is OOHZSELGUGXHBB-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H22O3/c1-3-5-6-7-13-21-17-11-9-15(10-12-17)16(8-4-2)14-18(19)20/h6-7,9-12,16H,3,5,13-14H2,1-2H3,(H,19,20)/b7-6+.
What are the key properties of 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid?
3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-hex-2-enoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 139304836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).