methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate

C17H25NO3 — CID 87688692

IUPACmethyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate
SMILESC=C/C=C(\C)CCCN(C)C(=O)C(=C)/C=C(\C)C(=O)OC
InChIInChI=1S/C17H25NO3/c1-7-9-13(2)10-8-11-18(5)16(19)14(3)12-15(4)17(20)21-6/h7,9,12H,1,3,8,10-11H2,2,4-6H3/b13-9+,15-12+
InChIKeySFNPEOCEXNWNBY-OGGMOHOESA-N
MW291.39 g/mol
LogP3.03
Rot. Bonds8

About methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate

methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate (PubChem CID 87688692) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate
PubChem CID87688692
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate
SMILESC=C/C=C(\C)CCCN(C)C(=O)C(=C)/C=C(\C)C(=O)OC
InChIInChI=1S/C17H25NO3/c1-7-9-13(2)10-8-11-18(5)16(19)14(3)12-15(4)17(20)21-6/h7,9,12H,1,3,8,10-11H2,2,4-6H3/b13-9+,15-12+
InChIKeySFNPEOCEXNWNBY-OGGMOHOESA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate?
The IUPAC name of methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate (CID 87688692) is methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate.
What is the SMILES notation for methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate?
The canonical SMILES for methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate is C=C/C=C(\C)CCCN(C)C(=O)C(=C)/C=C(\C)C(=O)OC.
What is the InChIKey of methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate?
The InChIKey is SFNPEOCEXNWNBY-OGGMOHOESA-N. The full InChI is InChI=1S/C17H25NO3/c1-7-9-13(2)10-8-11-18(5)16(19)14(3)12-15(4)17(20)21-6/h7,9,12H,1,3,8,10-11H2,2,4-6H3/b13-9+,15-12+.
What are the key properties of methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate?
methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate has a molecular weight of 291.39 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-methyl-4-[methyl-[(4E)-4-methylhepta-4,6-dienyl]carbamoyl]penta-2,4-dienoate is sourced from PubChem (CID 87688692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).