(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate

C28H49NO6 — CID 91232542

IUPAC(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(O)[nH]c(O)c1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C28H49NO6/c1-3-5-7-9-11-13-15-17-19-21-23(30)34-25-26(28(33)29-27(25)32)35-24(31)22-20-18-16-14-12-10-8-6-4-2/h29,32-33H,3-22H2,1-2H3
InChIKeyZPKYCRYBQLKTBD-UHFFFAOYSA-N
MW495.70 g/mol
LogP8.08
Rot. Bonds22

About (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate

(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate (PubChem CID 91232542) has the molecular formula C28H49NO6 and a molecular weight of 495.70 g/mol. Its IUPAC name is (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate.

Molecular Properties

Compound Name(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
PubChem CID91232542
Molecular FormulaC28H49NO6
Molecular Weight495.70 g/mol
Exact Mass495.36
IUPAC Name(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(O)[nH]c(O)c1OC(=O)CCCCCCCCCCC
InChIInChI=1S/C28H49NO6/c1-3-5-7-9-11-13-15-17-19-21-23(30)34-25-26(28(33)29-27(25)32)35-24(31)22-20-18-16-14-12-10-8-6-4-2/h29,32-33H,3-22H2,1-2H3
InChIKeyZPKYCRYBQLKTBD-UHFFFAOYSA-N
XLogP8.08
TPSA108.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.70
LogP ≤ 58.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644
(1-acetyloxy-4-hexadecanoyloxy-2,5-dihydroxypyrrol-3-yl) hexadecanoate
CID 91350497
(4-dodecanoyloxy-2,5-diethylfuran-3-yl) dodecanoate
CID 139797808
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
butaneperoxoic acid;octadecaneperoxoic acid
CID 175012796
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027

Frequently Asked Questions

What is the IUPAC name of (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate?
The IUPAC name of (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate (CID 91232542) is (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate.
What is the SMILES notation for (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate?
The canonical SMILES for (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate is CCCCCCCCCCCC(=O)Oc1c(O)[nH]c(O)c1OC(=O)CCCCCCCCCCC.
What is the InChIKey of (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate?
The InChIKey is ZPKYCRYBQLKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO6/c1-3-5-7-9-11-13-15-17-19-21-23(30)34-25-26(28(33)29-27(25)32)35-24(31)22-20-18-16-14-12-10-8-6-4-2/h29,32-33H,3-22H2,1-2H3.
What are the key properties of (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate?
(4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate has a molecular weight of 495.70 g/mol, XLogP of 8.08, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecanoyloxy-2,5-dihydroxy-1H-pyrrol-3-yl) dodecanoate is sourced from PubChem (CID 91232542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).