propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate

C14H23NO4 — CID 58298969

IUPACpropan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
SMILESC=C(C)C(=O)NCCCC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C14H23NO4/c1-10(2)14(18)15-9-5-6-12(16)7-8-13(17)19-11(3)4/h11H,1,5-9H2,2-4H3,(H,15,18)
InChIKeyFAOWMMOUVOKZQN-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.76
Rot. Bonds9

About propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate

propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate (PubChem CID 58298969) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
PubChem CID58298969
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namepropan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate
SMILESC=C(C)C(=O)NCCCC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C14H23NO4/c1-10(2)14(18)15-9-5-6-12(16)7-8-13(17)19-11(3)4/h11H,1,5-9H2,2-4H3,(H,15,18)
InChIKeyFAOWMMOUVOKZQN-UHFFFAOYSA-N
XLogP1.76
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

propan-2-yl 4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobutanoate
CID 59532979
propan-2-yl 9-(2-methylpropanoylamino)-4-oxononanoate
CID 149116857
propan-2-yl (E)-4-[4-(2-methylprop-2-enoylamino)butylamino]-4-oxobut-2-enoate
CID 59532990
propan-2-yl 4-(methoxycarbonylamino)butanoate
CID 14940599
N-(4,5-dimethylhex-4-enyl)-2-methylprop-2-enamide
CID 175606829
N-(3-bromopropyl)-2-methylprop-2-enamide
CID 86134938
3-(2-methylprop-2-enoylamino)propyl 3-oxoheptanoate
CID 87558294
2-methyl-N-[3-(2-methylprop-2-enoylamino)propyl]butanamide
CID 59773657
2-methylidene-5-(2-methylprop-2-enoylamino)pentanoic acid
CID 18407922
propan-2-yl 8-methyl-7-oxonon-8-enoate
CID 58451728
4-(2-methylprop-2-enoylamino)butyl 2-methylpropanoate
CID 59532975
1-O-[4-(2-methylprop-2-enoyloxy)butyl] 4-O-propan-2-yl butanedioate
CID 59532922

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate?
The IUPAC name of propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate (CID 58298969) is propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate.
What is the SMILES notation for propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate?
The canonical SMILES for propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate is C=C(C)C(=O)NCCCC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate?
The InChIKey is FAOWMMOUVOKZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-10(2)14(18)15-9-5-6-12(16)7-8-13(17)19-11(3)4/h11H,1,5-9H2,2-4H3,(H,15,18).
What are the key properties of propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate?
propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate has a molecular weight of 269.34 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(2-methylprop-2-enoylamino)-4-oxoheptanoate is sourced from PubChem (CID 58298969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).