N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide

C16H24ClNO2 — CID 145256294

IUPACN-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide
SMILESC=C(C)/C(NC(=O)CC)=C(COC1CCC1)\C(Cl)=C/C
InChIInChI=1S/C16H24ClNO2/c1-5-14(17)13(10-20-12-8-7-9-12)16(11(3)4)18-15(19)6-2/h5,12H,3,6-10H2,1-2,4H3,(H,18,19)/b14-5+,16-13+
InChIKeyVLPYRKSZCFRKMF-HOXIUOLLSA-N
MW297.83 g/mol
LogP4.05
Rot. Bonds7

About N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide

N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide (PubChem CID 145256294) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide
PubChem CID145256294
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide
SMILESC=C(C)/C(NC(=O)CC)=C(COC1CCC1)\C(Cl)=C/C
InChIInChI=1S/C16H24ClNO2/c1-5-14(17)13(10-20-12-8-7-9-12)16(11(3)4)18-15(19)6-2/h5,12H,3,6-10H2,1-2,4H3,(H,18,19)/b14-5+,16-13+
InChIKeyVLPYRKSZCFRKMF-HOXIUOLLSA-N
XLogP4.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide?
The IUPAC name of N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide (CID 145256294) is N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide.
What is the SMILES notation for N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide?
The canonical SMILES for N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide is C=C(C)/C(NC(=O)CC)=C(COC1CCC1)\C(Cl)=C/C.
What is the InChIKey of N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide?
The InChIKey is VLPYRKSZCFRKMF-HOXIUOLLSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-5-14(17)13(10-20-12-8-7-9-12)16(11(3)4)18-15(19)6-2/h5,12H,3,6-10H2,1-2,4H3,(H,18,19)/b14-5+,16-13+.
What are the key properties of N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide?
N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide has a molecular weight of 297.83 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-5-chloro-4-(cyclobutyloxymethyl)-2-methylhepta-1,3,5-trien-3-yl]propanamide is sourced from PubChem (CID 145256294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).