3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide

C11H17NO2 — CID 143073997

IUPAC3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide
SMILESC=C/C(=C\C=C(C)C)OCCC(N)=O
InChIInChI=1S/C11H17NO2/c1-4-10(6-5-9(2)3)14-8-7-11(12)13/h4-6H,1,7-8H2,2-3H3,(H2,12,13)/b10-6+
InChIKeyJERRKVZHZYSGTA-UXBLZVDNSA-N
MW195.26 g/mol
LogP1.91
Rot. Bonds6

About 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide

3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide (PubChem CID 143073997) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide.

Molecular Properties

Compound Name3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide
PubChem CID143073997
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide
SMILESC=C/C(=C\C=C(C)C)OCCC(N)=O
InChIInChI=1S/C11H17NO2/c1-4-10(6-5-9(2)3)14-8-7-11(12)13/h4-6H,1,7-8H2,2-3H3,(H2,12,13)/b10-6+
InChIKeyJERRKVZHZYSGTA-UXBLZVDNSA-N
XLogP1.91
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3-amino-3-oxopropyl) acetate
CID 19981550
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl prop-2-enoate
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[(3E,5E)-6-acetyloxyocta-1,3,5,7-tetraen-3-yl] acetate
CID 145204463
(3E,5E)-6-fluoro-3-(3-methoxypropoxy)hepta-1,3,5-triene
CID 89318749
(3-amino-3-oxopropyl) propanoate
CID 54518941
4-(prop-2-enoylamino)butanamide
CID 60864661
3-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 146640391
2-[(3E)-hexa-1,3,5-trien-3-yl]oxyethyl-trimethylazanium
CID 171492309
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782
3-(ethylamino)propanamide;prop-2-enoic acid
CID 22182171
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428
acetamide;prop-2-enamide
CID 158566181

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide?
The IUPAC name of 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide (CID 143073997) is 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide.
What is the SMILES notation for 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide?
The canonical SMILES for 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide is C=C/C(=C\C=C(C)C)OCCC(N)=O.
What is the InChIKey of 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide?
The InChIKey is JERRKVZHZYSGTA-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-10(6-5-9(2)3)14-8-7-11(12)13/h4-6H,1,7-8H2,2-3H3,(H2,12,13)/b10-6+.
What are the key properties of 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide?
3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide has a molecular weight of 195.26 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-6-methylhepta-1,3,5-trien-3-yl]oxypropanamide is sourced from PubChem (CID 143073997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).