2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide

C16H27NO3 — CID 58451747

IUPAC2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCCCC(=O)/C=C/COC(C)C
InChIInChI=1S/C16H27NO3/c1-13(2)16(19)17-11-7-5-6-9-15(18)10-8-12-20-14(3)4/h8,10,14H,1,5-7,9,11-12H2,2-4H3,(H,17,19)/b10-8+
InChIKeyPHXWLQLTQXMYRY-CSKARUKUSA-N
MW281.40 g/mol
LogP2.79
Rot. Bonds11

About 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide

2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide (PubChem CID 58451747) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide
PubChem CID58451747
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide
SMILESC=C(C)C(=O)NCCCCCC(=O)/C=C/COC(C)C
InChIInChI=1S/C16H27NO3/c1-13(2)16(19)17-11-7-5-6-9-15(18)10-8-12-20-14(3)4/h8,10,14H,1,5-7,9,11-12H2,2-4H3,(H,17,19)/b10-8+
InChIKeyPHXWLQLTQXMYRY-CSKARUKUSA-N
XLogP2.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate
CID 58298934
propan-2-yl (E)-9-(2-methylprop-2-enoylamino)-4-oxonon-2-enoate
CID 58298962
(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one
CID 58451769
(7E,9S,10S,11R,12Z)-9-methoxy-10,11,13-trimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 58811364
(E)-N-[(E)-4-methoxybut-2-enyl]non-6-enamide
CID 89820634
(Z,2E)-N-heptan-4-yl-2-(2-methoxyethylidene)-6-propan-2-yloxyhex-4-enamide
CID 132037218
(7E,12Z)-9-methoxy-13-methyl-1-azacyclotetradeca-7,12-dien-2-one
CID 142948489
(7E,11S,12Z)-9-methoxy-11,13-dimethyl-1-azacyclotetradeca-7,12-dien-2-one
CID 142948494
(7E,9R,12Z)-9-methoxy-13-methyl-1-azacyclotetradeca-7,12-dien-2-one
CID 143159507
N-[(2Z)-6-methoxy-2-methylocta-2,7-dienyl]hex-5-enamide
CID 144515523
(6E,11Z)-8-methoxy-12-methyl-1-azacyclotrideca-6,11-dien-2-one
CID 144515544
N-[(E)-5,8-dioxonon-3-enyl]-5-(oxetan-3-ylidene)-4-oxopentanamide
CID 146515935

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide?
The IUPAC name of 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide (CID 58451747) is 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide.
What is the SMILES notation for 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide?
The canonical SMILES for 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide is C=C(C)C(=O)NCCCCCC(=O)/C=C/COC(C)C.
What is the InChIKey of 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide?
The InChIKey is PHXWLQLTQXMYRY-CSKARUKUSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13(2)16(19)17-11-7-5-6-9-15(18)10-8-12-20-14(3)4/h8,10,14H,1,5-7,9,11-12H2,2-4H3,(H,17,19)/b10-8+.
What are the key properties of 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide?
2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide has a molecular weight of 281.40 g/mol, XLogP of 2.79, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide is sourced from PubChem (CID 58451747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).