tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate

C30H51O4P — CID 21284660

IUPACtris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate
SMILESC=C(C)CC(C)(CC(=C)C)OP(=O)(OC(C)(CC(=C)C)CC(=C)C)OC(C)(CC(=C)C)CC(=C)C
InChIInChI=1S/C30H51O4P/c1-22(2)16-28(13,17-23(3)4)32-35(31,33-29(14,18-24(5)6)19-25(7)8)34-30(15,20-26(9)10)21-27(11)12/h1,3,5,7,9,11,16-21H2,2,4,6,8,10,12-15H3
InChIKeyRISFSHTZABPOKS-UHFFFAOYSA-N
MW506.71 g/mol
LogP10.22
Rot. Bonds18

About tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate

tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate (PubChem CID 21284660) has the molecular formula C30H51O4P and a molecular weight of 506.71 g/mol. Its IUPAC name is tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate.

Molecular Properties

Compound Nametris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate
PubChem CID21284660
Molecular FormulaC30H51O4P
Molecular Weight506.71 g/mol
Exact Mass506.35
IUPAC Nametris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate
SMILESC=C(C)CC(C)(CC(=C)C)OP(=O)(OC(C)(CC(=C)C)CC(=C)C)OC(C)(CC(=C)C)CC(=C)C
InChIInChI=1S/C30H51O4P/c1-22(2)16-28(13,17-23(3)4)32-35(31,33-29(14,18-24(5)6)19-25(7)8)34-30(15,20-26(9)10)21-27(11)12/h1,3,5,7,9,11,16-21H2,2,4,6,8,10,12-15H3
InChIKeyRISFSHTZABPOKS-UHFFFAOYSA-N
XLogP10.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.71
LogP ≤ 510.22
H-Bond Donors ≤ 50
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

tris(2,3-dimethylbut-3-en-2-yl) phosphate
CID 88802532
3-[bis(2-methylprop-2-enyl)phosphoryl]-2-methylprop-1-ene
CID 13384189
3,3,5-trimethylhex-5-en-2-one
CID 22159646
propane;2,4,4-trimethylpent-1-ene
CID 145388380
ethene;2-methylprop-1-ene;2,4,4-trimethylpent-1-ene
CID 160601103
bis(2-chloroethyl) (1,1-dichloro-3-methylbut-3-enyl) phosphate;bis(2-chloroethyl) hydrogen phosphate
CID 175141651
methyl (2R)-2-hydroxy-2,4-dimethylpent-4-enoate
CID 177459187
2,2,4-trimethylpent-4-enyl acetate
CID 15738243
2,4-dimethylhept-1-en-4-amine
CID 152808962
1,1-dihydroxyethyl dimethyl phosphate
CID 142647593
3,5-dimethylhex-5-en-3-ol
CID 552026
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
CID 59309466

Frequently Asked Questions

What is the IUPAC name of tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate?
The IUPAC name of tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate (CID 21284660) is tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate.
What is the SMILES notation for tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate?
The canonical SMILES for tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate is C=C(C)CC(C)(CC(=C)C)OP(=O)(OC(C)(CC(=C)C)CC(=C)C)OC(C)(CC(=C)C)CC(=C)C.
What is the InChIKey of tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate?
The InChIKey is RISFSHTZABPOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51O4P/c1-22(2)16-28(13,17-23(3)4)32-35(31,33-29(14,18-24(5)6)19-25(7)8)34-30(15,20-26(9)10)21-27(11)12/h1,3,5,7,9,11,16-21H2,2,4,6,8,10,12-15H3.
What are the key properties of tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate?
tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate has a molecular weight of 506.71 g/mol, XLogP of 10.22, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4,6-trimethylhepta-1,6-dien-4-yl) phosphate is sourced from PubChem (CID 21284660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).