methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate

C16H21NO3 — CID 145137012

IUPACmethyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate
SMILESC=C(C#CCCCC(=O)N(C)C)/C=C\C=C\C(=O)OC
InChIInChI=1S/C16H21NO3/c1-14(11-8-9-13-16(19)20-4)10-6-5-7-12-15(18)17(2)3/h8-9,11,13H,1,5,7,12H2,2-4H3/b11-8-,13-9+
InChIKeyIYMWVYCYRWZXLS-ZXXZFBTCSA-N
MW275.35 g/mol
LogP2.09
Rot. Bonds6

About methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate

methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate (PubChem CID 145137012) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate.

Molecular Properties

Compound Namemethyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate
PubChem CID145137012
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namemethyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate
SMILESC=C(C#CCCCC(=O)N(C)C)/C=C\C=C\C(=O)OC
InChIInChI=1S/C16H21NO3/c1-14(11-8-9-13-16(19)20-4)10-6-5-7-12-15(18)17(2)3/h8-9,11,13H,1,5,7,12H2,2-4H3/b11-8-,13-9+
InChIKeyIYMWVYCYRWZXLS-ZXXZFBTCSA-N
XLogP2.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate with MolForge

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Related Compounds

dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-6-cyano-5-(dimethylamino)hepta-2,4,6-trienoate
CID 122490660
methyl 5-(dimethylamino)penta-2,4-dienoate
CID 85176290
methyl 5-(dimethylamino)-5-oxopentanoate
CID 11615262
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
methyl (2E,4E,6E,8E)-10-hydroxydeca-2,4,6,8-tetraenoate
CID 177407003
methyl (2E,4E,6E)-undeca-2,4,6-trienoate
CID 21044545
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
methyl deca-2,4,6-trienoate
CID 57131946
methyl 7-oxooct-2-ynoate
CID 10352074
methyl hex-2-enoate;methyl oct-2-ynoate
CID 174923116
methyl 8,13-dioxotrideca-9,11-dien-5-ynoate
CID 71325601

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate?
The IUPAC name of methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate (CID 145137012) is methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate.
What is the SMILES notation for methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate?
The canonical SMILES for methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate is C=C(C#CCCCC(=O)N(C)C)/C=C\C=C\C(=O)OC.
What is the InChIKey of methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate?
The InChIKey is IYMWVYCYRWZXLS-ZXXZFBTCSA-N. The full InChI is InChI=1S/C16H21NO3/c1-14(11-8-9-13-16(19)20-4)10-6-5-7-12-15(18)17(2)3/h8-9,11,13H,1,5,7,12H2,2-4H3/b11-8-,13-9+.
What are the key properties of methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate?
methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate has a molecular weight of 275.35 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z)-12-(dimethylamino)-6-methylidene-12-oxododeca-2,4-dien-7-ynoate is sourced from PubChem (CID 145137012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).