6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one

C14H21NO — CID 143085532

IUPAC6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one
SMILESC=C/C=C(\C=C/CC)C1CCCC(=O)NC1
InChIInChI=1S/C14H21NO/c1-3-5-8-12(7-4-2)13-9-6-10-14(16)15-11-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,15,16)/b8-5-,12-7+
InChIKeyVRQLGMBOEHTBMM-VKLFPMIUSA-N
MW219.33 g/mol
LogP2.98
Rot. Bonds4

About 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one

6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one (PubChem CID 143085532) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one.

Molecular Properties

Compound Name6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one
PubChem CID143085532
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one
SMILESC=C/C=C(\C=C/CC)C1CCCC(=O)NC1
InChIInChI=1S/C14H21NO/c1-3-5-8-12(7-4-2)13-9-6-10-14(16)15-11-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,15,16)/b8-5-,12-7+
InChIKeyVRQLGMBOEHTBMM-VKLFPMIUSA-N
XLogP2.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.98
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 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one?
The IUPAC name of 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one (CID 143085532) is 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one.
What is the SMILES notation for 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one?
The canonical SMILES for 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one is C=C/C=C(\C=C/CC)C1CCCC(=O)NC1.
What is the InChIKey of 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one?
The InChIKey is VRQLGMBOEHTBMM-VKLFPMIUSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-5-8-12(7-4-2)13-9-6-10-14(16)15-11-13/h4-5,7-8,13H,2-3,6,9-11H2,1H3,(H,15,16)/b8-5-,12-7+.
What are the key properties of 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one?
6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one has a molecular weight of 219.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-octa-1,3,5-trien-4-yl]azepan-2-one is sourced from PubChem (CID 143085532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).