(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol

C16H32O7P2 — CID 23265977

IUPAC(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol
SMILESCC(C)OP(=O)(/C=C/C(=C\O)P(=O)(OC(C)C)OC(C)C)OC(C)C
InChIInChI=1S/C16H32O7P2/c1-12(2)20-24(18,21-13(3)4)10-9-16(11-17)25(19,22-14(5)6)23-15(7)8/h9-15,17H,1-8H3/b10-9+,16-11+
InChIKeyBVHHZZJBYSEXQF-AKYRVGECSA-N
MW398.37 g/mol
LogP5.99
Rot. Bonds11

About (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol

(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol (PubChem CID 23265977) has the molecular formula C16H32O7P2 and a molecular weight of 398.37 g/mol. Its IUPAC name is (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol
PubChem CID23265977
Molecular FormulaC16H32O7P2
Molecular Weight398.37 g/mol
Exact Mass398.16
IUPAC Name(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol
SMILESCC(C)OP(=O)(/C=C/C(=C\O)P(=O)(OC(C)C)OC(C)C)OC(C)C
InChIInChI=1S/C16H32O7P2/c1-12(2)20-24(18,21-13(3)4)10-9-16(11-17)25(19,22-14(5)6)23-15(7)8/h9-15,17H,1-8H3/b10-9+,16-11+
InChIKeyBVHHZZJBYSEXQF-AKYRVGECSA-N
XLogP5.99
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol?
The IUPAC name of (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol (CID 23265977) is (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol.
What is the SMILES notation for (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol?
The canonical SMILES for (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol is CC(C)OP(=O)(/C=C/C(=C\O)P(=O)(OC(C)C)OC(C)C)OC(C)C.
What is the InChIKey of (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol?
The InChIKey is BVHHZZJBYSEXQF-AKYRVGECSA-N. The full InChI is InChI=1S/C16H32O7P2/c1-12(2)20-24(18,21-13(3)4)10-9-16(11-17)25(19,22-14(5)6)23-15(7)8/h9-15,17H,1-8H3/b10-9+,16-11+.
What are the key properties of (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol?
(1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol has a molecular weight of 398.37 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-2,4-bis[di(propan-2-yloxy)phosphoryl]buta-1,3-dien-1-ol is sourced from PubChem (CID 23265977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).