N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide

C13H21NO — CID 123593342

IUPACN-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide
SMILESC=CC=C(C=C)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C13H21NO/c1-7-9-11(8-2)14(6)12(15)10-13(3,4)5/h7-9H,1-2,10H2,3-6H3
InChIKeyWSROCHPBSXDEMN-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.14
Rot. Bonds4

About N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide

N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide (PubChem CID 123593342) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide
PubChem CID123593342
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC NameN-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide
SMILESC=CC=C(C=C)N(C)C(=O)CC(C)(C)C
InChIInChI=1S/C13H21NO/c1-7-9-11(8-2)14(6)12(15)10-13(3,4)5/h7-9H,1-2,10H2,3-6H3
InChIKeyWSROCHPBSXDEMN-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-but-2-en-2-yl-N,2,2-trimethylbutanamide
CID 123139486
N-hexa-1,3,5-trien-3-yl-N,2-dimethylpropanamide
CID 123264155
N-ethyl-N-penta-2,4-dien-2-ylbutanamide
CID 123333115
N,3,3-trimethyl-N-penta-1,3-dien-3-ylbutanamide
CID 123343650
N-hexa-1,3,5-trien-3-yl-3,3-dimethylbutanamide
CID 123471211
N-hexa-1,3,5-trien-3-yl-2,2-dimethylbutanamide
CID 123536010
N-but-2-en-2-yl-N-ethyl-3,3-dimethylbutanamide
CID 123549027
N,2-dimethyl-N-penta-2,4-dien-2-ylpropanamide
CID 123671236
N-ethyl-N-hexa-1,3,5-trien-3-yl-3,3-dimethylbutanamide
CID 123751413
2-ethyl-N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
CID 123902621
N-but-2-en-2-yl-N,3-dimethylbutanamide
CID 123906611
N-hexa-1,3,5-trien-3-yl-N-methylbutanamide
CID 123952620

Frequently Asked Questions

What is the IUPAC name of N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide?
The IUPAC name of N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide (CID 123593342) is N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide?
The canonical SMILES for N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide is C=CC=C(C=C)N(C)C(=O)CC(C)(C)C.
What is the InChIKey of N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide?
The InChIKey is WSROCHPBSXDEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-7-9-11(8-2)14(6)12(15)10-13(3,4)5/h7-9H,1-2,10H2,3-6H3.
What are the key properties of N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide?
N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide has a molecular weight of 207.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexa-1,3,5-trien-3-yl-N,3,3-trimethylbutanamide is sourced from PubChem (CID 123593342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).