(3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one

C14H25NO — CID 118964508

IUPAC(3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one
SMILESCC(=O)[C@H](NCC1C=CCCCC1)C(C)C
InChIInChI=1S/C14H25NO/c1-11(2)14(12(3)16)15-10-13-8-6-4-5-7-9-13/h6,8,11,13-15H,4-5,7,9-10H2,1-3H3/t13?,14-/m1/s1
InChIKeyDFQBYDWOKIKZDV-ARLHGKGLSA-N
MW223.36 g/mol
LogP2.94
Rot. Bonds5

About (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one

(3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one (PubChem CID 118964508) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one.

Molecular Properties

Compound Name(3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one
PubChem CID118964508
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Name(3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one
SMILESCC(=O)[C@H](NCC1C=CCCCC1)C(C)C
InChIInChI=1S/C14H25NO/c1-11(2)14(12(3)16)15-10-13-8-6-4-5-7-9-13/h6,8,11,13-15H,4-5,7,9-10H2,1-3H3/t13?,14-/m1/s1
InChIKeyDFQBYDWOKIKZDV-ARLHGKGLSA-N
XLogP2.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.94
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 (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one?
The IUPAC name of (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one (CID 118964508) is (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one.
What is the SMILES notation for (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one?
The canonical SMILES for (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one is CC(=O)[C@H](NCC1C=CCCCC1)C(C)C.
What is the InChIKey of (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one?
The InChIKey is DFQBYDWOKIKZDV-ARLHGKGLSA-N. The full InChI is InChI=1S/C14H25NO/c1-11(2)14(12(3)16)15-10-13-8-6-4-5-7-9-13/h6,8,11,13-15H,4-5,7,9-10H2,1-3H3/t13?,14-/m1/s1.
What are the key properties of (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one?
(3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one has a molecular weight of 223.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohept-2-en-1-ylmethylamino)-4-methylpentan-2-one is sourced from PubChem (CID 118964508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).