(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate

C13H21NO5 — CID 91213174

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate
SMILESCCCC(C)CCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H21NO5/c1-3-5-10(2)6-4-9-18-13(17)19-14-11(15)7-8-12(14)16/h7-8,10,15-16H,3-6,9H2,1-2H3
InChIKeyCXDUFWORPQFDBN-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.68
Rot. Bonds7

About (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate

(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate (PubChem CID 91213174) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate
PubChem CID91213174
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate
SMILESCCCC(C)CCCOC(=O)On1c(O)ccc1O
InChIInChI=1S/C13H21NO5/c1-3-5-10(2)6-4-9-18-13(17)19-14-11(15)7-8-12(14)16/h7-8,10,15-16H,3-6,9H2,1-2H3
InChIKeyCXDUFWORPQFDBN-UHFFFAOYSA-N
XLogP2.68
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 5-(2,5-dihydroxypyrrol-1-yl)oxycarbonyloxypentyl carbonate
CID 54220759
(2,5-dihydroxypyrrol-1-yl) 3-hydroxypropyl carbonate
CID 90710397
(2,5-dihydroxypyrrol-1-yl) 4,4,4-trifluorobutyl carbonate
CID 91214823
4-methylheptyl benzoate
CID 163114376
(2,5-dihydroxypyrrol-1-yl) 2-methylsulfonylethyl carbonate
CID 54485637
bis(3-methylhexyl) carbonate
CID 19017004
2-methylpentyl pentyl carbonate
CID 129191725
(2,5-dihydroxypyrrol-1-yl) 3-ethoxy-2-sulfanylbutanoate
CID 57059925
(2,5-dihydroxypyrrol-1-yl) 2-prop-2-enoxyethyl carbonate
CID 90964031
(2,5-dihydroxypyrrol-1-yl) (4-methylphenyl)methyl carbonate
CID 91471476
bis(4-methyloctyl) butanedioate
CID 177339681
2-O-[(3R)-3-ethylheptyl] 1-O-[(4S)-4-methyloctyl] benzene-1,2-dicarboxylate
CID 92951653

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate (CID 91213174) is (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate is CCCC(C)CCCOC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate?
The InChIKey is CXDUFWORPQFDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-5-10(2)6-4-9-18-13(17)19-14-11(15)7-8-12(14)16/h7-8,10,15-16H,3-6,9H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate?
(2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate has a molecular weight of 271.31 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-methylheptyl carbonate is sourced from PubChem (CID 91213174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).