(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal

C20H27NO4 — CID 101356122

IUPAC(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
SMILESCCCCC(CCCC)[C@H](O)[C@@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27NO4/c1-3-5-9-14(10-6-4-2)18(23)17(13-22)21-19(24)15-11-7-8-12-16(15)20(21)25/h7-8,11-14,17-18,23H,3-6,9-10H2,1-2H3/t17-,18+/m1/s1
InChIKeyDVZCTTQJEKNSLU-MSOLQXFVSA-N
MW345.44 g/mol
LogP3.21
Rot. Bonds10

About (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal

(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal (PubChem CID 101356122) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal.

Molecular Properties

Compound Name(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
PubChem CID101356122
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal
SMILESCCCCC(CCCC)[C@H](O)[C@@H](C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H27NO4/c1-3-5-9-14(10-6-4-2)18(23)17(13-22)21-19(24)15-11-7-8-12-16(15)20(21)25/h7-8,11-14,17-18,23H,3-6,9-10H2,1-2H3/t17-,18+/m1/s1
InChIKeyDVZCTTQJEKNSLU-MSOLQXFVSA-N
XLogP3.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal with MolForge

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Related Compounds

2-(1-aminohexan-2-yl)isoindole-1,3-dione
CID 80703930
2-(1-fluoropentyl)isoindole-1,3-dione
CID 126495372
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
2-(2-hydroxyhexyl)isoindole-1,3-dione
CID 67854445
2-[(3R)-octan-3-yl]isoindole-1,3-dione
CID 102066617
2-(4-chlorononan-5-yl)isoindole-1,3-dione
CID 86194324
2-(5-chlorononan-4-yl)isoindole-1,3-dione
CID 86194296
2-(1-hydroxyoctadecan-2-yl)isoindole-1,3-dione
CID 15354128
2-(5-bromononan-4-yl)isoindole-1,3-dione
CID 86194316
2-(1-bromoundecyl)isoindole-1,3-dione
CID 146464278
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
2-[(2R)-pentan-2-yl]isoindole-1,3-dione
CID 10512957

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal?
The IUPAC name of (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal (CID 101356122) is (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal.
What is the SMILES notation for (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal?
The canonical SMILES for (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal is CCCCC(CCCC)[C@H](O)[C@@H](C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal?
The InChIKey is DVZCTTQJEKNSLU-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H27NO4/c1-3-5-9-14(10-6-4-2)18(23)17(13-22)21-19(24)15-11-7-8-12-16(15)20(21)25/h7-8,11-14,17-18,23H,3-6,9-10H2,1-2H3/t17-,18+/m1/s1.
What are the key properties of (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal?
(2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal has a molecular weight of 345.44 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-butyl-2-(1,3-dioxoisoindol-2-yl)-3-hydroxyoctanal is sourced from PubChem (CID 101356122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).