(2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate

C27H45NO8 — CID 123522042

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate
SMILESC=CCCC(CCCC)OC(=O)CCCOC(C)(C)CCOC(C)(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C27H45NO8/c1-7-9-12-21(13-10-8-2)35-24(31)14-11-18-33-26(3,4)17-19-34-27(5,6)20-25(32)36-28-22(29)15-16-23(28)30/h7,15-16,21,29-30H,1,8-14,17-20H2,2-6H3
InChIKeyOBUKTUCSBJMNSX-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.07
Rot. Bonds19

About (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate

(2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate (PubChem CID 123522042) has the molecular formula C27H45NO8 and a molecular weight of 511.66 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate
PubChem CID123522042
Molecular FormulaC27H45NO8
Molecular Weight511.66 g/mol
Exact Mass511.31
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate
SMILESC=CCCC(CCCC)OC(=O)CCCOC(C)(C)CCOC(C)(C)CC(=O)On1c(O)ccc1O
InChIInChI=1S/C27H45NO8/c1-7-9-12-21(13-10-8-2)35-24(31)14-11-18-33-26(3,4)17-19-34-27(5,6)20-25(32)36-28-22(29)15-16-23(28)30/h7,15-16,21,29-30H,1,8-14,17-20H2,2-6H3
InChIKeyOBUKTUCSBJMNSX-UHFFFAOYSA-N
XLogP5.07
TPSA116.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

(2,5-Dihydroxypyrrol-1-yl) 3-methoxypropanoate
CID 91025215
[4-[C-(2,5-dihydroxypyrrol-1-yl)oxycarbonimidoyl]oxy-2-methylpentan-2-yl] 2-ethylhexaneperoxoate
CID 53940242
(2,5-dihydroxypyrrol-1-yl) (12R)-12-hydroxyoctadec-9-enoate
CID 54250953
1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54428491
1-O-tert-butyl 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
CID 54537662
(2,5-Dihydroxypyrrol-1-yl) 3-tetradecanoyloxytetradecanoate
CID 57032667
(2,5-Dihydroxypyrrol-1-yl) 3-acetyloxytetradecanoate
CID 57119494
(2,5-Dihydroxypyrrol-1-yl) 3-hydroxytetradecanoate
CID 57235072
16-O-(2,5-dihydroxypyrrol-1-yl) 1-O-methyl hexadecanedioate
CID 90729772
4-O-[2-[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]oxy-3-[4-(3-ethenoxypropoxy)-4-oxobutanoyl]oxypropyl] 1-O-(3-ethenoxypropyl) butanedioate
CID 90732097
(2,5-Dihydroxypyrrol-1-yl) 12-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]dodecanoate
CID 90747044
(2,5-Dihydroxypyrrol-1-yl) 3-acetyloxybutanoate
CID 90756330

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate (CID 123522042) is (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate is C=CCCC(CCCC)OC(=O)CCCOC(C)(C)CCOC(C)(C)CC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate?
The InChIKey is OBUKTUCSBJMNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45NO8/c1-7-9-12-21(13-10-8-2)35-24(31)14-11-18-33-26(3,4)17-19-34-27(5,6)20-25(32)36-28-22(29)15-16-23(28)30/h7,15-16,21,29-30H,1,8-14,17-20H2,2-6H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate?
(2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate has a molecular weight of 511.66 g/mol, XLogP of 5.07, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-methyl-3-[3-methyl-3-(4-non-1-en-5-yloxy-4-oxobutoxy)butoxy]butanoate is sourced from PubChem (CID 123522042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).