[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid

C18H31O4P — CID 11824066

IUPAC[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCP(=O)(O)C(=O)O
InChIInChI=1S/C18H31O4P/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-23(21,22)18(19)20/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,19,20)(H,21,22)/b16-10+,17-13+
InChIKeySFEHHYFEEGGICV-QKXOVSGLSA-N
MW342.42 g/mol
LogP6.13
Rot. Bonds11

About [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid

[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid (PubChem CID 11824066) has the molecular formula C18H31O4P and a molecular weight of 342.42 g/mol. Its IUPAC name is [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid.

Molecular Properties

Compound Name[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid
PubChem CID11824066
Molecular FormulaC18H31O4P
Molecular Weight342.42 g/mol
Exact Mass342.20
IUPAC Name[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CCCP(=O)(O)C(=O)O
InChIInChI=1S/C18H31O4P/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-23(21,22)18(19)20/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,19,20)(H,21,22)/b16-10+,17-13+
InChIKeySFEHHYFEEGGICV-QKXOVSGLSA-N
XLogP6.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.42
LogP ≤ 56.13
H-Bond Donors ≤ 52
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

(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphoric acid
CID 174586289
(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 11076782
(6E,10E,15E)-2,6,10,16,20-pentamethylhenicosa-2,6,10,15,19-pentaene
CID 58662859
acetic acid;5,9-dimethyldeca-4,8-dien-1-ol
CID 71328241
2-hydroxy-7,11,15-trimethyl-2-phosphonohexadeca-6,10,14-trienoic acid
CID 54070061
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(6E,10E)-7,11,15-trimethyl-2-(phosphonomethyl)hexadeca-6,10,14-trienoic acid
CID 22404035
2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;phosphono dihydrogen phosphate
CID 173057958
5,9,13-trimethyl-2-phosphonotetradeca-4,8,12-trienoic acid
CID 54211421
(10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraene
CID 173158415
(6Z,10Z,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 24871318
(14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene
CID 131954652

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid?
The IUPAC name of [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid (CID 11824066) is [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid.
What is the SMILES notation for [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid?
The canonical SMILES for [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCP(=O)(O)C(=O)O.
What is the InChIKey of [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid?
The InChIKey is SFEHHYFEEGGICV-QKXOVSGLSA-N. The full InChI is InChI=1S/C18H31O4P/c1-15(2)9-7-11-17(4)13-8-12-16(3)10-5-6-14-23(21,22)18(19)20/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,19,20)(H,21,22)/b16-10+,17-13+.
What are the key properties of [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid?
[hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid has a molecular weight of 342.42 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[(4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienyl]phosphoryl]formic acid is sourced from PubChem (CID 11824066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).