(2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal

C9H17O2P — CID 89390442

IUPAC(2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal
SMILESC=CC[C@H](C)[C@H](OP)C(C)C=O
InChIInChI=1S/C9H17O2P/c1-4-5-7(2)9(11-12)8(3)6-10/h4,6-9H,1,5,12H2,2-3H3/t7-,8?,9-/m0/s1
InChIKeyQJJQRPWSRIIDBI-SMOXQLQSSA-N
MW188.21 g/mol
LogP2.21
Rot. Bonds6

About (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal

(2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal (PubChem CID 89390442) has the molecular formula C9H17O2P and a molecular weight of 188.21 g/mol. Its IUPAC name is (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal.

Molecular Properties

Compound Name(2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal
PubChem CID89390442
Molecular FormulaC9H17O2P
Molecular Weight188.21 g/mol
Exact Mass188.10
IUPAC Name(2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal
SMILESC=CC[C@H](C)[C@H](OP)C(C)C=O
InChIInChI=1S/C9H17O2P/c1-4-5-7(2)9(11-12)8(3)6-10/h4,6-9H,1,5,12H2,2-3H3/t7-,8?,9-/m0/s1
InChIKeyQJJQRPWSRIIDBI-SMOXQLQSSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal?
The IUPAC name of (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal (CID 89390442) is (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal.
What is the SMILES notation for (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal?
The canonical SMILES for (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal is C=CC[C@H](C)[C@H](OP)C(C)C=O.
What is the InChIKey of (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal?
The InChIKey is QJJQRPWSRIIDBI-SMOXQLQSSA-N. The full InChI is InChI=1S/C9H17O2P/c1-4-5-7(2)9(11-12)8(3)6-10/h4,6-9H,1,5,12H2,2-3H3/t7-,8?,9-/m0/s1.
What are the key properties of (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal?
(2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal has a molecular weight of 188.21 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-2,4-dimethyl-3-phosphanyloxyhept-6-enal is sourced from PubChem (CID 89390442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).