(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid

C23H36O5 — CID 70628780

IUPAC(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid
SMILESCCc1cccc(OCC(O)CCCC(C/C=C\CCCC(=O)O)C(C)O)c1
InChIInChI=1S/C23H36O5/c1-3-19-10-8-14-22(16-19)28-17-21(25)13-9-12-20(18(2)24)11-6-4-5-7-15-23(26)27/h4,6,8,10,14,16,18,20-21,24-25H,3,5,7,9,11-13,15,17H2,1-2H3,(H,26,27)/b6-4-
InChIKeyTUCGHUHIWDLPGP-XQRVVYSFSA-N
MW392.54 g/mol
LogP4.36
Rot. Bonds15

About (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid

(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid (PubChem CID 70628780) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid.

Molecular Properties

Compound Name(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid
PubChem CID70628780
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid
SMILESCCc1cccc(OCC(O)CCCC(C/C=C\CCCC(=O)O)C(C)O)c1
InChIInChI=1S/C23H36O5/c1-3-19-10-8-14-22(16-19)28-17-21(25)13-9-12-20(18(2)24)11-6-4-5-7-15-23(26)27/h4,6,8,10,14,16,18,20-21,24-25H,3,5,7,9,11-13,15,17H2,1-2H3,(H,26,27)/b6-4-
InChIKeyTUCGHUHIWDLPGP-XQRVVYSFSA-N
XLogP4.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
CID 70628652
(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid
CID 70628899
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
1-(3-ethylphenoxy)-3-(4-methylpentylamino)propan-2-ol
CID 60743860
1-(3-ethylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635464
1-(3-ethylphenoxy)-3-(heptan-2-ylamino)propan-2-ol
CID 60635591
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
4-[[2-(3-ethylphenoxy)acetyl]-methylamino]butanoic acid
CID 43240334
(2R)-1-(3-ethylphenoxy)-3-(2-phenylethylamino)propan-2-ol
CID 2114693
1-[2-[2-hydroxy-3-[3-[(E)-pentadec-10-enyl]phenoxy]propoxy]ethoxy]-3-[3-[(E)-pentadec-10-enyl]phenoxy]propan-2-ol
CID 122523102
10-[3-[(2S)-2-methylbutyl]phenoxy]decanoic acid
CID 59600109
1-(3-ethylphenoxy)ethanol
CID 66709778

Frequently Asked Questions

What is the IUPAC name of (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid?
The IUPAC name of (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid (CID 70628780) is (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid.
What is the SMILES notation for (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid?
The canonical SMILES for (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid is CCc1cccc(OCC(O)CCCC(C/C=C\CCCC(=O)O)C(C)O)c1.
What is the InChIKey of (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid?
The InChIKey is TUCGHUHIWDLPGP-XQRVVYSFSA-N. The full InChI is InChI=1S/C23H36O5/c1-3-19-10-8-14-22(16-19)28-17-21(25)13-9-12-20(18(2)24)11-6-4-5-7-15-23(26)27/h4,6,8,10,14,16,18,20-21,24-25H,3,5,7,9,11-13,15,17H2,1-2H3,(H,26,27)/b6-4-.
What are the key properties of (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid?
(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid has a molecular weight of 392.54 g/mol, XLogP of 4.36, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid is sourced from PubChem (CID 70628780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).