2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide

C12H21NO — CID 87412656

IUPAC2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide
SMILESC=C/C=C(/NC(=O)C(C)CC)C(C)C
InChIInChI=1S/C12H21NO/c1-6-8-11(9(3)4)13-12(14)10(5)7-2/h6,8-10H,1,7H2,2-5H3,(H,13,14)/b11-8+
InChIKeyKIEQWMAMQCNJPW-DHZHZOJOSA-N
MW195.31 g/mol
LogP2.87
Rot. Bonds5

About 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide

2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide (PubChem CID 87412656) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide
PubChem CID87412656
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide
SMILESC=C/C=C(/NC(=O)C(C)CC)C(C)C
InChIInChI=1S/C12H21NO/c1-6-8-11(9(3)4)13-12(14)10(5)7-2/h6,8-10H,1,7H2,2-5H3,(H,13,14)/b11-8+
InChIKeyKIEQWMAMQCNJPW-DHZHZOJOSA-N
XLogP2.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide?
The IUPAC name of 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide (CID 87412656) is 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide.
What is the SMILES notation for 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide?
The canonical SMILES for 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide is C=C/C=C(/NC(=O)C(C)CC)C(C)C.
What is the InChIKey of 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide?
The InChIKey is KIEQWMAMQCNJPW-DHZHZOJOSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-8-11(9(3)4)13-12(14)10(5)7-2/h6,8-10H,1,7H2,2-5H3,(H,13,14)/b11-8+.
What are the key properties of 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide?
2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide has a molecular weight of 195.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3E)-2-methylhexa-3,5-dien-3-yl]butanamide is sourced from PubChem (CID 87412656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).