(2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene

C22H41O5PS — CID 102166254

IUPAC(2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene
SMILESC/C=C/CC/C(C)=C/CC/C(C)=C/CCS(=O)(=O)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C22H41O5PS/c1-8-9-10-13-21(6)14-11-15-22(7)16-12-17-29(24,25)18-28(23,26-19(2)3)27-20(4)5/h8-9,14,16,19-20H,10-13,15,17-18H2,1-7H3/b9-8+,21-14+,22-16+
InChIKeyFSKLRHVYLVFAFV-LELGFGOLSA-N
MW448.61 g/mol
LogP6.82
Rot. Bonds15

About (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene

(2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene (PubChem CID 102166254) has the molecular formula C22H41O5PS and a molecular weight of 448.61 g/mol. Its IUPAC name is (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene.

Molecular Properties

Compound Name(2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene
PubChem CID102166254
Molecular FormulaC22H41O5PS
Molecular Weight448.61 g/mol
Exact Mass448.24
IUPAC Name(2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene
SMILESC/C=C/CC/C(C)=C/CC/C(C)=C/CCS(=O)(=O)CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C22H41O5PS/c1-8-9-10-13-21(6)14-11-15-22(7)16-12-17-29(24,25)18-28(23,26-19(2)3)27-20(4)5/h8-9,14,16,19-20H,10-13,15,17-18H2,1-7H3/b9-8+,21-14+,22-16+
InChIKeyFSKLRHVYLVFAFV-LELGFGOLSA-N
XLogP6.82
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6E)-9-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-2,6-dimethylnona-2,6-diene
CID 102166246
[(3E,7E,11E)-4,8-dimethyltrideca-3,7,11-trienyl]sulfonylmethylphosphonic acid
CID 102166255
(2Z,6E,10E,14E,18E,22Z)-6,10,15,19-tetramethyltetracosa-2,6,10,14,18,22-hexaene
CID 102073218
(11Z)-6,10-dimethyltrideca-2,6,11-triene
CID 91509510
(6E,10E)-13,13-bis[di(propan-2-yloxy)phosphoryl]-2,6,10-trimethyltrideca-2,6,10-triene
CID 86750760
6,11-dimethyltrideca-2,6,10-triene
CID 139931040
(2Z,6E,10E)-1-chloro-3-(dimethoxymethyl)-7-methyldodeca-2,6,10-triene
CID 19844970
3-methylocta-2,6-dien-1-ol
CID 57183202
(6E)-9-di(propan-2-yloxy)phosphoryl-2,6-dimethyl-9-[methyl(propan-2-yloxy)phosphoryl]nona-2,6-diene
CID 134930416
(2Z,6E,10E,14E,18Z)-2,18-dichloro-6,10,14-trimethylicosa-2,6,10,14,18-pentaene
CID 165392266
(2E,6E)-1-(2-ethylsulfonylethylsulfanyl)-3,7,11-trimethyldodeca-2,6,10-triene
CID 88970906
(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289

Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene?
The IUPAC name of (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene (CID 102166254) is (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene.
What is the SMILES notation for (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene?
The canonical SMILES for (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene is C/C=C/CC/C(C)=C/CC/C(C)=C/CCS(=O)(=O)CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene?
The InChIKey is FSKLRHVYLVFAFV-LELGFGOLSA-N. The full InChI is InChI=1S/C22H41O5PS/c1-8-9-10-13-21(6)14-11-15-22(7)16-12-17-29(24,25)18-28(23,26-19(2)3)27-20(4)5/h8-9,14,16,19-20H,10-13,15,17-18H2,1-7H3/b9-8+,21-14+,22-16+.
What are the key properties of (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene?
(2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene has a molecular weight of 448.61 g/mol, XLogP of 6.82, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-13-[di(propan-2-yloxy)phosphorylmethylsulfonyl]-6,10-dimethyltrideca-2,6,10-triene is sourced from PubChem (CID 102166254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).