7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid

C19H31NO3S — CID 21406428

IUPAC7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid
SMILESCCCCCC(O)/C=C/c1sc(C)nc1CCCCCCC(=O)O
InChIInChI=1S/C19H31NO3S/c1-3-4-7-10-16(21)13-14-18-17(20-15(2)24-18)11-8-5-6-9-12-19(22)23/h13-14,16,21H,3-12H2,1-2H3,(H,22,23)/b14-13+
InChIKeyMDJWDHXHJXTDBH-BUHFOSPRSA-N
MW353.53 g/mol
LogP4.98
Rot. Bonds13

About 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid

7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid (PubChem CID 21406428) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid
PubChem CID21406428
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Name7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid
SMILESCCCCCC(O)/C=C/c1sc(C)nc1CCCCCCC(=O)O
InChIInChI=1S/C19H31NO3S/c1-3-4-7-10-16(21)13-14-18-17(20-15(2)24-18)11-8-5-6-9-12-19(22)23/h13-14,16,21H,3-12H2,1-2H3,(H,22,23)/b14-13+
InChIKeyMDJWDHXHJXTDBH-BUHFOSPRSA-N
XLogP4.98
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7,10-dihydroxyoctadec-8-enoic acid
CID 56776194
(E,10R,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10020286
(E,8R,11S)-8,11-dihydroxyoctadec-9-enoic acid
CID 10448375
(E,10S,13S)-10,13-dihydroxyicos-11-enoic acid
CID 10315363
7-[5-(3-hydroxyoct-1-enyl)thiophen-2-yl]heptanoic acid
CID 54320936
(E,8S)-8-hydroxy-10-(5-oxo-2-pentylcyclopenten-1-yl)dec-9-enoic acid
CID 171116352
(E,6S)-6-hydroxy-8-(5-oxo-2-pentylcyclopenten-1-yl)oct-7-enoic acid
CID 171116348
7-[2-[(E)-3-hydroxyoct-1-enyl]-1H-indol-3-yl]heptanoic acid
CID 6443599
(E,9S)-9-hydroxy-12-oxooctadec-10-enoic acid
CID 92966010
(6R,7S,10R)-6,7,10-trihydroxyoctadec-8-enoic acid
CID 162875566
(E,13R)-13-hydroxyoctadec-11-enoic acid
CID 56935869
(Z,16R)-16-hydroxyhenicos-14-enoic acid
CID 11439238

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid?
The IUPAC name of 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid (CID 21406428) is 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid.
What is the SMILES notation for 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid?
The canonical SMILES for 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid is CCCCCC(O)/C=C/c1sc(C)nc1CCCCCCC(=O)O.
What is the InChIKey of 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid?
The InChIKey is MDJWDHXHJXTDBH-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-3-4-7-10-16(21)13-14-18-17(20-15(2)24-18)11-8-5-6-9-12-19(22)23/h13-14,16,21H,3-12H2,1-2H3,(H,22,23)/b14-13+.
What are the key properties of 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid?
7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid has a molecular weight of 353.53 g/mol, XLogP of 4.98, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid is sourced from PubChem (CID 21406428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).