(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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Related Compounds

(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoic acid
CID 102004130
methyl 2-amino-3,3-dimethylpent-4-enoate
CID 22592920
2,3,3-trimethylpent-4-enoic acid
CID 549584
(2S)-2-(benzylamino)-3,3-dimethylpent-4-enoic acid
CID 124634017
3,3-dimethyl-4-(pentadecan-8-ylamino)-6-pentyltridec-1-en-5-one
CID 167005725
(3R)-4,4-dimethyl-3-(propan-2-ylamino)pentan-2-one
CID 158863781
3,3-dimethyl-2-methylsulfanylpent-4-enamide
CID 12592988
3,3-dimethyl-4-(methylamino)-5-oxohexanal
CID 20645000
methylsulfanyl(3,3,6-trimethylhepta-1,5-dien-4-ylsulfanyl)methanone
CID 10444537
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
3-(3,3-dimethylbut-1-en-2-yl)pentane-2,4-dione
CID 86081358
3-methyl-3-sulfanylpent-4-en-2-one
CID 142384031

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).