6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate

C27H46N2O6 — CID 145314594

IUPAC6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
SMILESC=CC(=O)OCCCCCCN1CCCCCC1=O.CC(=O)OCCCCCCN1CCCC1=O
InChIInChI=1S/C15H25NO3.C12H21NO3/c1-2-15(18)19-13-9-4-3-7-11-16-12-8-5-6-10-14(16)17;1-11(14)16-10-5-3-2-4-8-13-9-6-7-12(13)15/h2H,1,3-13H2;2-10H2,1H3
InChIKeyFZHXLYOWCXMKHM-UHFFFAOYSA-N
MW494.67 g/mol
LogP4.41
Rot. Bonds15

About 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate

6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate (PubChem CID 145314594) has the molecular formula C27H46N2O6 and a molecular weight of 494.67 g/mol. Its IUPAC name is 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate.

Molecular Properties

Compound Name6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
PubChem CID145314594
Molecular FormulaC27H46N2O6
Molecular Weight494.67 g/mol
Exact Mass494.34
IUPAC Name6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate
SMILESC=CC(=O)OCCCCCCN1CCCCCC1=O.CC(=O)OCCCCCCN1CCCC1=O
InChIInChI=1S/C15H25NO3.C12H21NO3/c1-2-15(18)19-13-9-4-3-7-11-16-12-8-5-6-10-14(16)17;1-11(14)16-10-5-3-2-4-8-13-9-6-7-12(13)15/h2H,1,3-13H2;2-10H2,1H3
InChIKeyFZHXLYOWCXMKHM-UHFFFAOYSA-N
XLogP4.41
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-oxopyrrolidin-1-yl)propyl acetate
CID 71390643
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
2-methyl-N-[6-(2-oxoazepan-1-yl)hexyl]prop-2-enamide;1-O-methyl 4-O-[2-(2-oxopyrrolidin-1-yl)ethyl] but-2-enedioate;2-methyl-N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide;6-(2-oxoazepan-1-yl)hexyl 2-methylprop-2-enoate;N-[6-(2-oxoazepan-1-yl)hexyl]prop-2-enamide;6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethoxy]but-2-enoic acid;4-oxo-4-[2-(2-oxopyrrolidin-1-yl)ethylamino]but-2-enoic acid;N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide
CID 159103791
acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
CID 145315243
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]azepan-2-one
CID 67979069
5-(2-oxopyrrolidin-1-yl)pentoxymethyl 2-methylprop-2-enoate
CID 139715946
1-undec-10-enylpiperidin-2-one
CID 23295884
1-O-(4-acetyloxybutyl) 2-O-(4-prop-2-enoyloxybutyl) oxalate
CID 123616376
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
N-methyl-N-[6-(2-oxopyrrolidin-1-yl)hexyl]prop-2-enamide
CID 155217075

Frequently Asked Questions

What is the IUPAC name of 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate?
The IUPAC name of 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate (CID 145314594) is 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate.
What is the SMILES notation for 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate?
The canonical SMILES for 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate is C=CC(=O)OCCCCCCN1CCCCCC1=O.CC(=O)OCCCCCCN1CCCC1=O.
What is the InChIKey of 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate?
The InChIKey is FZHXLYOWCXMKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3.C12H21NO3/c1-2-15(18)19-13-9-4-3-7-11-16-12-8-5-6-10-14(16)17;1-11(14)16-10-5-3-2-4-8-13-9-6-7-12(13)15/h2H,1,3-13H2;2-10H2,1H3.
What are the key properties of 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate?
6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate has a molecular weight of 494.67 g/mol, XLogP of 4.41, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxoazepan-1-yl)hexyl prop-2-enoate;6-(2-oxopyrrolidin-1-yl)hexyl acetate is sourced from PubChem (CID 145314594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).