(7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

C20H29NO6 — CID 130462242

IUPAC(7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)CCCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H29NO6/c1-26-19(24)6-4-2-3-5-13-27-20(25)16-9-7-15(8-10-16)14-21-17(22)11-12-18(21)23/h11-12,15-16H,2-10,13-14H2,1H3
InChIKeySBGWEFANNADHAR-UHFFFAOYSA-N
MW379.45 g/mol
LogP2.38
Rot. Bonds10

About (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate

(7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (PubChem CID 130462242) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
PubChem CID130462242
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name(7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate
SMILESCOC(=O)CCCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C20H29NO6/c1-26-19(24)6-4-2-3-5-13-27-20(25)16-9-7-15(8-10-16)14-21-17(22)11-12-18(21)23/h11-12,15-16H,2-10,13-14H2,1H3
InChIKeySBGWEFANNADHAR-UHFFFAOYSA-N
XLogP2.38
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The IUPAC name of (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate (CID 130462242) is (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is COC(=O)CCCCCCOC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
The InChIKey is SBGWEFANNADHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-26-19(24)6-4-2-3-5-13-27-20(25)16-9-7-15(8-10-16)14-21-17(22)11-12-18(21)23/h11-12,15-16H,2-10,13-14H2,1H3.
What are the key properties of (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate?
(7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate has a molecular weight of 379.45 g/mol, XLogP of 2.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-7-oxoheptyl) 4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130462242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).