N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane

C12H21NO — CID 143474945

IUPACN-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
SMILESC=C/C=C(\C=C)NC(=O)CC.CCC
InChIInChI=1S/C9H13NO.C3H8/c1-4-7-8(5-2)10-9(11)6-3;1-3-2/h4-5,7H,1-2,6H2,3H3,(H,10,11);3H2,1-2H3/b8-7+;
InChIKeyPAFGICQKMBPXDE-USRGLUTNSA-N
MW195.31 g/mol
LogP3.18
Rot. Bonds4

About N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane

N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane (PubChem CID 143474945) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane.

Molecular Properties

Compound NameN-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
PubChem CID143474945
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane
SMILESC=C/C=C(\C=C)NC(=O)CC.CCC
InChIInChI=1S/C9H13NO.C3H8/c1-4-7-8(5-2)10-9(11)6-3;1-3-2/h4-5,7H,1-2,6H2,3H3,(H,10,11);3H2,1-2H3/b8-7+;
InChIKeyPAFGICQKMBPXDE-USRGLUTNSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;molecular hydrogen
CID 143474971
N-[(3E)-hexa-1,3,5-trien-3-yl]-2-methoxyacetamide
CID 143389329
[(3E)-hexa-1,3,5-trien-3-yl]urea
CID 143228458
4-formamido-N-[(3E)-hexa-1,3,5-trien-3-yl]pent-4-enamide
CID 142586076
3-amino-4,4,4-trifluoro-N-[(3E)-hexa-1,3,5-trien-3-yl]butanamide
CID 143657670
N-[(2E)-2-ethenylpenta-2,4-dienyl]propanamide
CID 144680343
N-[(2E,4Z)-5-ethylhepta-2,4,6-trien-2-yl]propanamide
CID 146639754
N-[(3Z)-3-ethylhexa-1,3,5-trien-2-yl]acetamide
CID 177208233
(propanoylamino) (2E)-2-ethenylpenta-2,4-dienoate
CID 142213114
N-[(3E)-2,4-dimethylhexa-1,3,5-trien-3-yl]propanamide
CID 143419454
2-[[(3E)-hexa-1,3,5-trien-3-yl]amino]acetic acid
CID 144971158
N-[(E)-1-ethyliminobut-2-en-2-yl]propanamide
CID 170752069

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane?
The IUPAC name of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane (CID 143474945) is N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane.
What is the SMILES notation for N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane?
The canonical SMILES for N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane is C=C/C=C(\C=C)NC(=O)CC.CCC.
What is the InChIKey of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane?
The InChIKey is PAFGICQKMBPXDE-USRGLUTNSA-N. The full InChI is InChI=1S/C9H13NO.C3H8/c1-4-7-8(5-2)10-9(11)6-3;1-3-2/h4-5,7H,1-2,6H2,3H3,(H,10,11);3H2,1-2H3/b8-7+;.
What are the key properties of N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane?
N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane has a molecular weight of 195.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-hexa-1,3,5-trien-3-yl]propanamide;propane is sourced from PubChem (CID 143474945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).