tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate

C18H27O4P — CID 88803608

IUPACtris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate
SMILESC=C(C)/C(=C/C)OP(=O)(O/C(=C\C)C(=C)C)O/C(=C\C)C(=C)C
InChIInChI=1S/C18H27O4P/c1-10-16(13(4)5)20-23(19,21-17(11-2)14(6)7)22-18(12-3)15(8)9/h10-12H,4,6,8H2,1-3,5,7,9H3/b16-10-,17-11-,18-12-
InChIKeyCBFJHEOAEHQUOU-BISQLQGKSA-N
MW338.38 g/mol
LogP6.58
Rot. Bonds9

About tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate

tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate (PubChem CID 88803608) has the molecular formula C18H27O4P and a molecular weight of 338.38 g/mol. Its IUPAC name is tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate.

Molecular Properties

Compound Nametris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate
PubChem CID88803608
Molecular FormulaC18H27O4P
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Nametris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate
SMILESC=C(C)/C(=C/C)OP(=O)(O/C(=C\C)C(=C)C)O/C(=C\C)C(=C)C
InChIInChI=1S/C18H27O4P/c1-10-16(13(4)5)20-23(19,21-17(11-2)14(6)7)22-18(12-3)15(8)9/h10-12H,4,6,8H2,1-3,5,7,9H3/b16-10-,17-11-,18-12-
InChIKeyCBFJHEOAEHQUOU-BISQLQGKSA-N
XLogP6.58
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate?
The IUPAC name of tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate (CID 88803608) is tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate.
What is the SMILES notation for tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate?
The canonical SMILES for tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate is C=C(C)/C(=C/C)OP(=O)(O/C(=C\C)C(=C)C)O/C(=C\C)C(=C)C.
What is the InChIKey of tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate?
The InChIKey is CBFJHEOAEHQUOU-BISQLQGKSA-N. The full InChI is InChI=1S/C18H27O4P/c1-10-16(13(4)5)20-23(19,21-17(11-2)14(6)7)22-18(12-3)15(8)9/h10-12H,4,6,8H2,1-3,5,7,9H3/b16-10-,17-11-,18-12-.
What are the key properties of tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate?
tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate has a molecular weight of 338.38 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(3Z)-2-methylpenta-1,3-dien-3-yl] phosphate is sourced from PubChem (CID 88803608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).