methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate

C25H38O13 — CID 101351844

IUPACmethyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate
SMILESC=C(CC1(CC(=C)C(=O)OC)C(=O)OCCOCCOCCOCCOCCOCCOC1=O)C(=O)OC
InChIInChI=1S/C25H38O13/c1-19(21(26)30-3)17-25(18-20(2)22(27)31-4)23(28)37-15-13-35-11-9-33-7-5-32-6-8-34-10-12-36-14-16-38-24(25)29/h1-2,5-18H2,3-4H3
InChIKeyCICIEXOFNUGYEL-UHFFFAOYSA-N
MW546.57 g/mol
LogP0.39
Rot. Bonds6

About methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate

methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate (PubChem CID 101351844) has the molecular formula C25H38O13 and a molecular weight of 546.57 g/mol. Its IUPAC name is methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate
PubChem CID101351844
Molecular FormulaC25H38O13
Molecular Weight546.57 g/mol
Exact Mass546.23
IUPAC Namemethyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate
SMILESC=C(CC1(CC(=C)C(=O)OC)C(=O)OCCOCCOCCOCCOCCOCCOC1=O)C(=O)OC
InChIInChI=1S/C25H38O13/c1-19(21(26)30-3)17-25(18-20(2)22(27)31-4)23(28)37-15-13-35-11-9-33-7-5-32-6-8-34-10-12-36-14-16-38-24(25)29/h1-2,5-18H2,3-4H3
InChIKeyCICIEXOFNUGYEL-UHFFFAOYSA-N
XLogP0.39
TPSA151.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate?
The IUPAC name of methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate (CID 101351844) is methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate is C=C(CC1(CC(=C)C(=O)OC)C(=O)OCCOCCOCCOCCOCCOCCOC1=O)C(=O)OC.
What is the InChIKey of methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate?
The InChIKey is CICIEXOFNUGYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O13/c1-19(21(26)30-3)17-25(18-20(2)22(27)31-4)23(28)37-15-13-35-11-9-33-7-5-32-6-8-34-10-12-36-14-16-38-24(25)29/h1-2,5-18H2,3-4H3.
What are the key properties of methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate?
methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate has a molecular weight of 546.57 g/mol, XLogP of 0.39, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[21-(2-methoxycarbonylprop-2-enyl)-20,22-dioxo-1,4,7,10,13,16,19-heptaoxacyclodocos-21-yl]methyl]prop-2-enoate is sourced from PubChem (CID 101351844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).