(2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one

C22H31NO — CID 46934067

IUPAC(2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
SMILESC/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)[C@H](NCc2ccccc2)CC1
InChIInChI=1S/C22H31NO/c1-17-10-11-20(23-16-19-8-6-5-7-9-19)18(2)21(24)13-15-22(3,4)14-12-17/h5-9,12-13,15,18,20,23H,10-11,14,16H2,1-4H3/b15-13+,17-12+/t18-,20-/m1/s1
InChIKeyPTFRTXHGPYVFEA-ZVAOOIQASA-N
MW325.50 g/mol
LogP5.06
Rot. Bonds3

About (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one

(2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one (PubChem CID 46934067) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one.

Molecular Properties

Compound Name(2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
PubChem CID46934067
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name(2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one
SMILESC/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)[C@H](NCc2ccccc2)CC1
InChIInChI=1S/C22H31NO/c1-17-10-11-20(23-16-19-8-6-5-7-9-19)18(2)21(24)13-15-22(3,4)14-12-17/h5-9,12-13,15,18,20,23H,10-11,14,16H2,1-4H3/b15-13+,17-12+/t18-,20-/m1/s1
InChIKeyPTFRTXHGPYVFEA-ZVAOOIQASA-N
XLogP5.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one?
The IUPAC name of (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one (CID 46934067) is (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one.
What is the SMILES notation for (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one?
The canonical SMILES for (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one is C/C1=C\CC(C)(C)/C=C/C(=O)[C@H](C)[C@H](NCc2ccccc2)CC1.
What is the InChIKey of (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one?
The InChIKey is PTFRTXHGPYVFEA-ZVAOOIQASA-N. The full InChI is InChI=1S/C22H31NO/c1-17-10-11-20(23-16-19-8-6-5-7-9-19)18(2)21(24)13-15-22(3,4)14-12-17/h5-9,12-13,15,18,20,23H,10-11,14,16H2,1-4H3/b15-13+,17-12+/t18-,20-/m1/s1.
What are the key properties of (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one?
(2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one has a molecular weight of 325.50 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10R,11R)-10-(benzylamino)-4,4,7,11-tetramethylcycloundeca-2,6-dien-1-one is sourced from PubChem (CID 46934067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).