(5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal

C17H31O2P — CID 91417184

IUPAC(5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal
SMILESC[C@H](C=C(CC=O)C(C)(C)C)[C@H](C=CC(C)(C)C)OP
InChIInChI=1S/C17H31O2P/c1-13(12-14(9-11-18)17(5,6)7)15(19-20)8-10-16(2,3)4/h8,10-13,15H,9,20H2,1-7H3/t13-,15+/m1/s1
InChIKeySXBXWUIJJJRXJR-HIFRSBDPSA-N
MW298.41 g/mol
LogP4.96
Rot. Bonds6

About (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal

(5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal (PubChem CID 91417184) has the molecular formula C17H31O2P and a molecular weight of 298.41 g/mol. Its IUPAC name is (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal.

Molecular Properties

Compound Name(5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal
PubChem CID91417184
Molecular FormulaC17H31O2P
Molecular Weight298.41 g/mol
Exact Mass298.21
IUPAC Name(5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal
SMILESC[C@H](C=C(CC=O)C(C)(C)C)[C@H](C=CC(C)(C)C)OP
InChIInChI=1S/C17H31O2P/c1-13(12-14(9-11-18)17(5,6)7)15(19-20)8-10-16(2,3)4/h8,10-13,15H,9,20H2,1-7H3/t13-,15+/m1/s1
InChIKeySXBXWUIJJJRXJR-HIFRSBDPSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.96
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'}

Analyze (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal with MolForge

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Launch Full Analysis

Related Compounds

(E)-5-hydroxy-3-methylhex-3-enal
CID 87292200
[(E)-3,3-dimethylbut-1-enyl] hydrogen sulfate
CID 167420784
(E)-3,4-dihydroxy-5,8,8-trimethyl-2-propan-2-ylnon-6-enal
CID 142140821
4,5,5-trimethyl-3-oxohexanal
CID 151832903
(E)-5-methoxy-3-methylhept-3-enal
CID 87291849
(Z)-5-methyl-3-(2-methylpropyl)hex-3-enal
CID 58933338
3-hydroxy-4-methoxy-3-methylpentanal
CID 114795398
2,2-dimethylnon-3-en-5-ol
CID 123324148
(E)-3-hydroxy-2,6,6-trimethylhept-4-enoic acid
CID 5370355
ethyl (Z,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-6,6-dimethylhept-4-enoate
CID 101498298
(E)-5-methoxy-3-methyloct-3-enal
CID 87291411
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienal
CID 123436052

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal?
The IUPAC name of (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal (CID 91417184) is (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal.
What is the SMILES notation for (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal?
The canonical SMILES for (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal is C[C@H](C=C(CC=O)C(C)(C)C)[C@H](C=CC(C)(C)C)OP.
What is the InChIKey of (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal?
The InChIKey is SXBXWUIJJJRXJR-HIFRSBDPSA-N. The full InChI is InChI=1S/C17H31O2P/c1-13(12-14(9-11-18)17(5,6)7)15(19-20)8-10-16(2,3)4/h8,10-13,15H,9,20H2,1-7H3/t13-,15+/m1/s1.
What are the key properties of (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal?
(5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal has a molecular weight of 298.41 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-tert-butyl-5,9,9-trimethyl-6-phosphanyloxydeca-3,7-dienal is sourced from PubChem (CID 91417184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).