[2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate

C30H52O7P2 — CID 468

IUPAC[2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)
InChIKeyATZKAUGGNMSCCY-UHFFFAOYSA-N
MW586.69 g/mol
LogP9.36
Rot. Bonds18

About [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate

[2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate (PubChem CID 468) has the molecular formula C30H52O7P2 and a molecular weight of 586.69 g/mol. Its IUPAC name is [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate
PubChem CID468
Molecular FormulaC30H52O7P2
Molecular Weight586.69 g/mol
Exact Mass586.32
IUPAC Name[2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate
SMILESCC(C)=CCCC(C)=CCCC(C)=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33)
InChIKeyATZKAUGGNMSCCY-UHFFFAOYSA-N
XLogP9.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 59.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Presqualene Diphosphate
CID 5280592
Dolichyl diphosphate
CID 24892721
Prephytoene diphosphate
CID 24883415
Dolichyl-4 phosphate
CID 24892715
Presqualene pyrophosphate
CID 6449797
Presqualene diphosphate(3-)
CID 25244634
(R,R)-chrysanthemyl diphosphate(3-)
CID 25200730
(1R,2R,3R)-prephytoene diphosphate(3-)
CID 49791971
Presqualene monophosphate(2-)
CID 156022710
Presqualene monophosphate
CID 102330427
Chrysanthemyl diphosphate
CID 24883449
Prelycopersene pyrophosphate
CID 5365949

Frequently Asked Questions

What is the IUPAC name of [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The IUPAC name of [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate (CID 468) is [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate is CC(C)=CCCC(C)=CCCC(C)=CC1C(COP(=O)(O)OP(=O)(O)O)C1(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate?
The InChIKey is ATZKAUGGNMSCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O7P2/c1-23(2)13-9-15-25(5)17-11-18-27(7)21-28-29(22-36-39(34,35)37-38(31,32)33)30(28,8)20-12-19-26(6)16-10-14-24(3)4/h13-14,17,19,21,28-29H,9-12,15-16,18,20,22H2,1-8H3,(H,34,35)(H2,31,32,33).
What are the key properties of [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate?
[2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate has a molecular weight of 586.69 g/mol, XLogP of 9.36, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,8-dimethylnona-3,7-dienyl)-2-methyl-3-(2,6,10-trimethylundeca-1,5,9-trienyl)cyclopropyl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).