C21H32O4S — CID 171369879

IUPAC—
SMILESCCCCCCSC1=C(C)C(O)(C=CC(C)=CC(=O)O)C(C)(C)CC1=O
InChIInChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)
InChIKeyAOFXVHRNNSAVEA-UHFFFAOYSA-N
MW380.55 g/mol
LogP4.89
Rot. Bonds9

About

(PubChem CID 171369879) has the molecular formula C21H32O4S and a molecular weight of 380.55 g/mol.

Molecular Properties

Compound Name
PubChem CID171369879
Molecular FormulaC21H32O4S
Molecular Weight380.55 g/mol
Exact Mass380.20
IUPAC Name—
SMILESCCCCCCSC1=C(C)C(O)(C=CC(C)=CC(=O)O)C(C)(C)CC1=O
InChIInChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24)
InChIKeyAOFXVHRNNSAVEA-UHFFFAOYSA-N
XLogP4.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.55
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4E)-5-(3-butyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 118646424
(2Z,4E)-5-[(1R)-3-(cyanomethyl)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646573
(2Z,4E)-5-(3-hexyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 118646301
(2Z,4E)-5-[(1S)-3-[(3,4-difluorophenyl)methyl]-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 118646588
(2Z,4E)-5-(3-ethyl-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienal
CID 118646229
(2Z,4E)-5-[(1S)-2-(difluoromethyl)-1-hydroxy-6,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 102427193
(2Z,4E)-5-[(1S,6R)-6-(fluoromethyl)-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid
CID 10731592
(2Z,4E)-5-(6-ethynyl-1-hydroxy-2,6-dimethyl-4-oxocyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoic acid
CID 89052205
(2Z,4E)-5-(2-hydroxy-1,3-dimethyl-5-oxo-2-bicyclo[4.1.0]hept-3-enyl)-3-methylpenta-2,4-dienoic acid
CID 89052172
(2Z,4E)-5-[(1R,2R,6S)-2-hydroxy-1,3,3-trimethyl-5-oxo-2-bicyclo[4.1.0]heptanyl]-3-methylpenta-2,4-dienoic acid
CID 10683995
(2E,4E)-3-methyl-5-(2,2,6-trimethyl-4-oxo-7-oxabicyclo[4.1.0]heptan-1-yl)penta-2,4-dienoic acid
CID 22848146
(2E,4E)-3-methylnona-2,4-dienoic acid
CID 87750367

Frequently Asked Questions

What is the IUPAC name of ?
The IUPAC name of (CID 171369879) is not available.
What is the SMILES notation for ?
The canonical SMILES for is CCCCCCSC1=C(C)C(O)(C=CC(C)=CC(=O)O)C(C)(C)CC1=O.
What is the InChIKey of ?
The InChIKey is AOFXVHRNNSAVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4S/c1-6-7-8-9-12-26-19-16(3)21(25,20(4,5)14-17(19)22)11-10-15(2)13-18(23)24/h10-11,13,25H,6-9,12,14H2,1-5H3,(H,23,24).
What are the key properties of ?
has a molecular weight of 380.55 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for is sourced from PubChem (CID 171369879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).