(2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one

C14H21NO — CID 167081853

IUPAC(2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one
SMILESC=C(/C(C)=C\C=C/C)[C@@]1(N)CCCCC1=O
InChIInChI=1S/C14H21NO/c1-4-5-8-11(2)12(3)14(15)10-7-6-9-13(14)16/h4-5,8H,3,6-7,9-10,15H2,1-2H3/b5-4-,11-8-/t14-/m0/s1
InChIKeyXJXJZPURVPFWQA-XTSHAYILSA-N
MW219.33 g/mol
LogP2.91
Rot. Bonds3

About (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one

(2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one (PubChem CID 167081853) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one
PubChem CID167081853
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one
SMILESC=C(/C(C)=C\C=C/C)[C@@]1(N)CCCCC1=O
InChIInChI=1S/C14H21NO/c1-4-5-8-11(2)12(3)14(15)10-7-6-9-13(14)16/h4-5,8H,3,6-7,9-10,15H2,1-2H3/b5-4-,11-8-/t14-/m0/s1
InChIKeyXJXJZPURVPFWQA-XTSHAYILSA-N
XLogP2.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.91
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 (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one?
The IUPAC name of (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one (CID 167081853) is (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one?
The canonical SMILES for (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one is C=C(/C(C)=C\C=C/C)[C@@]1(N)CCCCC1=O.
What is the InChIKey of (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one?
The InChIKey is XJXJZPURVPFWQA-XTSHAYILSA-N. The full InChI is InChI=1S/C14H21NO/c1-4-5-8-11(2)12(3)14(15)10-7-6-9-13(14)16/h4-5,8H,3,6-7,9-10,15H2,1-2H3/b5-4-,11-8-/t14-/m0/s1.
What are the key properties of (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one?
(2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one has a molecular weight of 219.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]cyclohexan-1-one is sourced from PubChem (CID 167081853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).