(1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol

C29H26O2P2 — CID 11399771

IUPAC(1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol
SMILESCO/C(O)=C\C=C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26O2P2/c1-31-28(30)22-23-29(32(24-14-6-2-7-15-24)25-16-8-3-9-17-25)33(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-23,30H,1H3/b28-22-
InChIKeyBIHDIDPLCHKMTB-SLMZUGIISA-N
MW468.47 g/mol
LogP6.14
Rot. Bonds8

About (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol

(1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol (PubChem CID 11399771) has the molecular formula C29H26O2P2 and a molecular weight of 468.47 g/mol. Its IUPAC name is (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol.

Molecular Properties

Compound Name(1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol
PubChem CID11399771
Molecular FormulaC29H26O2P2
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name(1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol
SMILESCO/C(O)=C\C=C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26O2P2/c1-31-28(30)22-23-29(32(24-14-6-2-7-15-24)25-16-8-3-9-17-25)33(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-23,30H,1H3/b28-22-
InChIKeyBIHDIDPLCHKMTB-SLMZUGIISA-N
XLogP6.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.47
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol?
The IUPAC name of (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol (CID 11399771) is (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol.
What is the SMILES notation for (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol?
The canonical SMILES for (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol is CO/C(O)=C\C=C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol?
The InChIKey is BIHDIDPLCHKMTB-SLMZUGIISA-N. The full InChI is InChI=1S/C29H26O2P2/c1-31-28(30)22-23-29(32(24-14-6-2-7-15-24)25-16-8-3-9-17-25)33(26-18-10-4-11-19-26)27-20-12-5-13-21-27/h2-23,30H,1H3/b28-22-.
What are the key properties of (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol?
(1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol has a molecular weight of 468.47 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4,4-bis(diphenylphosphanyl)-1-methoxybuta-1,3-dien-1-ol is sourced from PubChem (CID 11399771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).