(3S)-3-di(propan-2-yloxy)phosphorylhexanal

C12H25O4P — CID 23659686

IUPAC(3S)-3-di(propan-2-yloxy)phosphorylhexanal
SMILESCCC[C@@H](CC=O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H25O4P/c1-6-7-12(8-9-13)17(14,15-10(2)3)16-11(4)5/h9-12H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyNMINCRNKOWSDRH-LBPRGKRZSA-N
MW264.30 g/mol
LogP3.79
Rot. Bonds9

About (3S)-3-di(propan-2-yloxy)phosphorylhexanal

(3S)-3-di(propan-2-yloxy)phosphorylhexanal (PubChem CID 23659686) has the molecular formula C12H25O4P and a molecular weight of 264.30 g/mol. Its IUPAC name is (3S)-3-di(propan-2-yloxy)phosphorylhexanal.

Molecular Properties

Compound Name(3S)-3-di(propan-2-yloxy)phosphorylhexanal
PubChem CID23659686
Molecular FormulaC12H25O4P
Molecular Weight264.30 g/mol
Exact Mass264.15
IUPAC Name(3S)-3-di(propan-2-yloxy)phosphorylhexanal
SMILESCCC[C@@H](CC=O)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H25O4P/c1-6-7-12(8-9-13)17(14,15-10(2)3)16-11(4)5/h9-12H,6-8H2,1-5H3/t12-/m0/s1
InChIKeyNMINCRNKOWSDRH-LBPRGKRZSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-5-[tert-butyl(dimethyl)silyl]oxy-3-di(propan-2-yloxy)phosphorylpentanal
CID 23658822
(3S)-3-di(propan-2-yloxy)phosphoryl-3-thiophen-2-ylpropanal
CID 23659888
3-di(propan-2-yloxy)phosphoryl-3-phenylpropanal
CID 74082329
3-ethylhexanal
CID 15829179
2-[amino(propan-2-yloxy)phosphoryl]oxypentane
CID 174170604
3-propan-2-yloxyheptanal
CID 90280852
2-bromo-2-di(propan-2-yloxy)phosphorylacetaldehyde
CID 3760305
3-propylheptanal
CID 12639871
ethyl 2-di(propan-2-yloxy)phosphoryl-2-fluoroacetate
CID 11207945
(1R)-1-di(propan-2-yloxy)phosphoryl-1-methylsulfanylpropane
CID 101252450
1-di(propan-2-yloxy)phosphoryltetracosane
CID 23336035
3-ethyl-5-methoxypentanal
CID 130284598

Frequently Asked Questions

What is the IUPAC name of (3S)-3-di(propan-2-yloxy)phosphorylhexanal?
The IUPAC name of (3S)-3-di(propan-2-yloxy)phosphorylhexanal (CID 23659686) is (3S)-3-di(propan-2-yloxy)phosphorylhexanal.
What is the SMILES notation for (3S)-3-di(propan-2-yloxy)phosphorylhexanal?
The canonical SMILES for (3S)-3-di(propan-2-yloxy)phosphorylhexanal is CCC[C@@H](CC=O)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (3S)-3-di(propan-2-yloxy)phosphorylhexanal?
The InChIKey is NMINCRNKOWSDRH-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H25O4P/c1-6-7-12(8-9-13)17(14,15-10(2)3)16-11(4)5/h9-12H,6-8H2,1-5H3/t12-/m0/s1.
What are the key properties of (3S)-3-di(propan-2-yloxy)phosphorylhexanal?
(3S)-3-di(propan-2-yloxy)phosphorylhexanal has a molecular weight of 264.30 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-di(propan-2-yloxy)phosphorylhexanal is sourced from PubChem (CID 23659686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).