N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide

C18H27NO4 — CID 98093220

IUPACN-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-15(21)19-13-12-14(20)17-18(23-17)16(13)22/h12,17-18H,2-11H2,1H3,(H,19,21)/t17-,18+/m1/s1
InChIKeyCPLOIQOGHRAUFQ-MSOLQXFVSA-N
MW321.42 g/mol
LogP2.83
Rot. Bonds11

About N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide

N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide (PubChem CID 98093220) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide.

Molecular Properties

Compound NameN-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide
PubChem CID98093220
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC NameN-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide
SMILESCCCCCCCCCCCC(=O)NC1=CC(=O)[C@H]2O[C@H]2C1=O
InChIInChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-15(21)19-13-12-14(20)17-18(23-17)16(13)22/h12,17-18H,2-11H2,1H3,(H,19,21)/t17-,18+/m1/s1
InChIKeyCPLOIQOGHRAUFQ-MSOLQXFVSA-N
XLogP2.83
TPSA75.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide?
The IUPAC name of N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide (CID 98093220) is N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide.
What is the SMILES notation for N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide?
The canonical SMILES for N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide is CCCCCCCCCCCC(=O)NC1=CC(=O)[C@H]2O[C@H]2C1=O.
What is the InChIKey of N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide?
The InChIKey is CPLOIQOGHRAUFQ-MSOLQXFVSA-N. The full InChI is InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-9-10-11-15(21)19-13-12-14(20)17-18(23-17)16(13)22/h12,17-18H,2-11H2,1H3,(H,19,21)/t17-,18+/m1/s1.
What are the key properties of N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide?
N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide has a molecular weight of 321.42 g/mol, XLogP of 2.83, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]dodecanamide is sourced from PubChem (CID 98093220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).