(2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one

C16H23NO — CID 167272620

IUPAC(2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one
SMILESC#C/C=C(\C=C/C)[C@@]1(NCCC)CCCCC1=O
InChIInChI=1S/C16H23NO/c1-4-9-14(10-5-2)16(17-13-6-3)12-8-7-11-15(16)18/h1,5,9-10,17H,6-8,11-13H2,2-3H3/b10-5-,14-9+/t16-/m0/s1
InChIKeyIVXXLNOTCXZCNO-TYTKOLAFSA-N
MW245.37 g/mol
LogP3.00
Rot. Bonds5

About (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one

(2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one (PubChem CID 167272620) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one
PubChem CID167272620
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one
SMILESC#C/C=C(\C=C/C)[C@@]1(NCCC)CCCCC1=O
InChIInChI=1S/C16H23NO/c1-4-9-14(10-5-2)16(17-13-6-3)12-8-7-11-15(16)18/h1,5,9-10,17H,6-8,11-13H2,2-3H3/b10-5-,14-9+/t16-/m0/s1
InChIKeyIVXXLNOTCXZCNO-TYTKOLAFSA-N
XLogP3.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one?
The IUPAC name of (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one (CID 167272620) is (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one?
The canonical SMILES for (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one is C#C/C=C(\C=C/C)[C@@]1(NCCC)CCCCC1=O.
What is the InChIKey of (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one?
The InChIKey is IVXXLNOTCXZCNO-TYTKOLAFSA-N. The full InChI is InChI=1S/C16H23NO/c1-4-9-14(10-5-2)16(17-13-6-3)12-8-7-11-15(16)18/h1,5,9-10,17H,6-8,11-13H2,2-3H3/b10-5-,14-9+/t16-/m0/s1.
What are the key properties of (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one?
(2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]-2-(propylamino)cyclohexan-1-one is sourced from PubChem (CID 167272620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).