(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium

C27H30O2P+ — CID 101240763

IUPAC(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
SMILESC=CCCCCC(C(=O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O2P/c1-3-4-5-15-22-26(27(28)29-2)30(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25/h3,6-14,16-21,26H,1,4-5,15,22H2,2H3/q+1
InChIKeyBSCVPXZCGKGKNP-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.27
Rot. Bonds10

About (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium

(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium (PubChem CID 101240763) has the molecular formula C27H30O2P+ and a molecular weight of 417.51 g/mol. Its IUPAC name is (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
PubChem CID101240763
Molecular FormulaC27H30O2P+
Molecular Weight417.51 g/mol
Exact Mass417.20
IUPAC Name(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium
SMILESC=CCCCCC(C(=O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30O2P/c1-3-4-5-15-22-26(27(28)29-2)30(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25/h3,6-14,16-21,26H,1,4-5,15,22H2,2H3/q+1
InChIKeyBSCVPXZCGKGKNP-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
CID 102070944
methyl (2R)-2-[(R)-(benzylamino)-phenylmethyl]undec-10-enoate
CID 102070936
(2-methoxy-2-oxo-1-phenylethyl)-triphenylphosphanium bromide
CID 19797774
methyl (2R)-2-methylnon-8-enoate
CID 58289580
oct-7-enyl(triphenyl)phosphanium bromide
CID 22627871
(1-ethoxy-1,13-dioxotetradecan-2-yl)-triphenylphosphanium
CID 175780869
triphenyl(undec-10-enyl)phosphanium
CID 3716115
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
methyl 2-(dimethylamino)non-8-enoate
CID 58307946
(2S)-2-[9H-fluoren-9-yl(methoxycarbonyl)amino]non-8-enoic acid
CID 138544790
[(E)-3-methoxycarbonyloct-7-en-2-ylideneamino] benzoate
CID 10638157
dec-9-enyl N-(1-phenylethyl)carbamate
CID 596192

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium?
The IUPAC name of (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium (CID 101240763) is (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium.
What is the SMILES notation for (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium?
The canonical SMILES for (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium is C=CCCCCC(C(=O)OC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium?
The InChIKey is BSCVPXZCGKGKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O2P/c1-3-4-5-15-22-26(27(28)29-2)30(23-16-9-6-10-17-23,24-18-11-7-12-19-24)25-20-13-8-14-21-25/h3,6-14,16-21,26H,1,4-5,15,22H2,2H3/q+1.
What are the key properties of (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium?
(1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium has a molecular weight of 417.51 g/mol, XLogP of 5.27, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxooct-7-en-2-yl)-triphenylphosphanium is sourced from PubChem (CID 101240763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).