1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate

C24H41NO7 — CID 155368010

IUPAC1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate
SMILESCCCCOCCCCCCCCCn1ccc(C(=O)OC(C)OC(=O)OCCOC)c1
InChIInChI=1S/C24H41NO7/c1-4-5-16-29-17-12-10-8-6-7-9-11-14-25-15-13-22(20-25)23(26)31-21(2)32-24(27)30-19-18-28-3/h13,15,20-21H,4-12,14,16-19H2,1-3H3
InChIKeySSKUASFMVBVRKQ-UHFFFAOYSA-N
MW455.59 g/mol
LogP5.34
Rot. Bonds19

About 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate

1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate (PubChem CID 155368010) has the molecular formula C24H41NO7 and a molecular weight of 455.59 g/mol. Its IUPAC name is 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate
PubChem CID155368010
Molecular FormulaC24H41NO7
Molecular Weight455.59 g/mol
Exact Mass455.29
IUPAC Name1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate
SMILESCCCCOCCCCCCCCCn1ccc(C(=O)OC(C)OC(=O)OCCOC)c1
InChIInChI=1S/C24H41NO7/c1-4-5-16-29-17-12-10-8-6-7-9-11-14-25-15-13-22(20-25)23(26)31-21(2)32-24(27)30-19-18-28-3/h13,15,20-21H,4-12,14,16-19H2,1-3H3
InChIKeySSKUASFMVBVRKQ-UHFFFAOYSA-N
XLogP5.34
TPSA85.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.59
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040
1-[3-(2-methoxyethoxy)propyl]pyrrole-3-carboxylic acid
CID 103410362
cyclopropyl-[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]methanone
CID 103411195
1-[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]butan-1-amine
CID 103411315
benzyl 1-butylpyrrole-3-carboxylate
CID 162515567
methyl 1-(4-methoxy-4-oxobutyl)pyrrole-3-carboxylate
CID 146261082
1-[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]-2-methyl-N-propylpropan-1-amine
CID 103411325
[4-[1-(2-methoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388005
butyl 2-[3-(2-methylpropanoyl)pyrrol-1-yl]acetate
CID 79109453
2-(2-butoxyethoxy)ethyl hexyl carbonate
CID 87247659
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
2-methoxyethyl 4-decoxybenzoate
CID 54021370

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate?
The IUPAC name of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate (CID 155368010) is 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate.
What is the SMILES notation for 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate?
The canonical SMILES for 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate is CCCCOCCCCCCCCCn1ccc(C(=O)OC(C)OC(=O)OCCOC)c1.
What is the InChIKey of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate?
The InChIKey is SSKUASFMVBVRKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO7/c1-4-5-16-29-17-12-10-8-6-7-9-11-14-25-15-13-22(20-25)23(26)31-21(2)32-24(27)30-19-18-28-3/h13,15,20-21H,4-12,14,16-19H2,1-3H3.
What are the key properties of 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate?
1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate has a molecular weight of 455.59 g/mol, XLogP of 5.34, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxycarbonyloxy)ethyl 1-(9-butoxynonyl)pyrrole-3-carboxylate is sourced from PubChem (CID 155368010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).