dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate

C14H21NO4 — CID 85073300

IUPACdimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)C=CC=C(C)N(C)C
InChIInChI=1S/C14H21NO4/c1-10(8-7-9-11(2)15(3)4)12(13(16)18-5)14(17)19-6/h7-9H,1-6H3
InChIKeyIZHYZJLBHPYOCM-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.67
Rot. Bonds5

About dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate

dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate (PubChem CID 85073300) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate
PubChem CID85073300
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namedimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)C=CC=C(C)N(C)C
InChIInChI=1S/C14H21NO4/c1-10(8-7-9-11(2)15(3)4)12(13(16)18-5)14(17)19-6/h7-9H,1-6H3
InChIKeyIZHYZJLBHPYOCM-UHFFFAOYSA-N
XLogP1.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z,4E)-2-acetyl-3,5-bis(dimethylamino)penta-2,4-dienoate
CID 2265578
tetramethyl (4Z)-2,7-dimethylocta-2,4,6-triene-2,3,4,5-tetracarboxylate
CID 100993196
(2E,4Z)-N,N-dimethylhexa-2,4-dien-2-amine
CID 59881286
methyl (2E,4E)-6-(dimethylamino)-2,5-dimethyl-6-oxohexa-2,4-dienoate
CID 165175650
CID 87704486
CID 87704486
ethane;methyl 2-oxopropanoate
CID 142946473
methyl 2-oxopropanoate;hydrate
CID 172759960
methyl 2-methylbut-2-enoate;N,N,2-trimethylbut-2-enamide
CID 91392043
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
(2E,4E,6E,8E)-2-methoxycarbonyl-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-2-en-1-yl)nona-2,4,6,8-tetraenoic acid
CID 100994580
1-O,1-O-diethyl 4-O-methyl (3E)-2-methylbuta-1,3-diene-1,1,4-tricarboxylate
CID 134993328
dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
CID 10419960

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate?
The IUPAC name of dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate (CID 85073300) is dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate?
The canonical SMILES for dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate is COC(=O)C(C(=O)OC)=C(C)C=CC=C(C)N(C)C.
What is the InChIKey of dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate?
The InChIKey is IZHYZJLBHPYOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-10(8-7-9-11(2)15(3)4)12(13(16)18-5)14(17)19-6/h7-9H,1-6H3.
What are the key properties of dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate?
dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate has a molecular weight of 267.32 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[6-(dimethylamino)hepta-3,5-dien-2-ylidene]propanedioate is sourced from PubChem (CID 85073300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).