(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one

C8H16NOP — CID 121323798

IUPAC(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one
SMILESC=CC(C)(C)[C@H](NP)C(C)=O
InChIInChI=1S/C8H16NOP/c1-5-8(3,4)7(9-11)6(2)10/h5,7,9H,1,11H2,2-4H3/t7-/m1/s1
InChIKeyUSBPNEMSYHVIJV-SSDOTTSWSA-N
MW173.20 g/mol
LogP1.54
Rot. Bonds4

About (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one

(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one (PubChem CID 121323798) has the molecular formula C8H16NOP and a molecular weight of 173.20 g/mol. Its IUPAC name is (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one.

Molecular Properties

Compound Name(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one
PubChem CID121323798
Molecular FormulaC8H16NOP
Molecular Weight173.20 g/mol
Exact Mass173.10
IUPAC Name(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one
SMILESC=CC(C)(C)[C@H](NP)C(C)=O
InChIInChI=1S/C8H16NOP/c1-5-8(3,4)7(9-11)6(2)10/h5,7,9H,1,11H2,2-4H3/t7-/m1/s1
InChIKeyUSBPNEMSYHVIJV-SSDOTTSWSA-N
XLogP1.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.20
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one?
The IUPAC name of (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one (CID 121323798) is (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one.
What is the SMILES notation for (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one?
The canonical SMILES for (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one is C=CC(C)(C)[C@H](NP)C(C)=O.
What is the InChIKey of (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one?
The InChIKey is USBPNEMSYHVIJV-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H16NOP/c1-5-8(3,4)7(9-11)6(2)10/h5,7,9H,1,11H2,2-4H3/t7-/m1/s1.
What are the key properties of (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one?
(3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one has a molecular weight of 173.20 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4-dimethyl-3-(phosphanylamino)hex-5-en-2-one is sourced from PubChem (CID 121323798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).