(3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one

C14H27NO — CID 126510018

IUPAC(3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one
SMILESCC(=O)[C@@](C)(CCCC=C(C)C)NC(C)C
InChIInChI=1S/C14H27NO/c1-11(2)9-7-8-10-14(6,13(5)16)15-12(3)4/h9,12,15H,7-8,10H2,1-6H3/t14-/m1/s1
InChIKeyYNHVZIOHYBTOAV-CQSZACIVSA-N
MW225.38 g/mol
LogP3.47
Rot. Bonds7

About (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one

(3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one (PubChem CID 126510018) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one.

Molecular Properties

Compound Name(3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one
PubChem CID126510018
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name(3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one
SMILESCC(=O)[C@@](C)(CCCC=C(C)C)NC(C)C
InChIInChI=1S/C14H27NO/c1-11(2)9-7-8-10-14(6,13(5)16)15-12(3)4/h9,12,15H,7-8,10H2,1-6H3/t14-/m1/s1
InChIKeyYNHVZIOHYBTOAV-CQSZACIVSA-N
XLogP3.47
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one?
The IUPAC name of (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one (CID 126510018) is (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one.
What is the SMILES notation for (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one?
The canonical SMILES for (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one is CC(=O)[C@@](C)(CCCC=C(C)C)NC(C)C.
What is the InChIKey of (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one?
The InChIKey is YNHVZIOHYBTOAV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H27NO/c1-11(2)9-7-8-10-14(6,13(5)16)15-12(3)4/h9,12,15H,7-8,10H2,1-6H3/t14-/m1/s1.
What are the key properties of (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one?
(3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one has a molecular weight of 225.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3,8-dimethyl-3-(propan-2-ylamino)non-7-en-2-one is sourced from PubChem (CID 126510018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).