bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene

C19H27O2P — CID 177168464

IUPACbis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.C=CP(C=C)OCC1=CCC=C(OC)C=C1
InChIInChI=1S/C13H17O2P.C6H10/c1-4-16(5-2)15-11-12-7-6-8-13(14-3)10-9-12;1-3-5-6-4-2/h4-5,7-10H,1-2,6,11H2,3H3;3-6H,1-2H3/b;5-3-,6-4-
InChIKeyVQLJGUIREIKCCB-NFAXKJQBSA-N
MW318.40 g/mol
LogP6.24
Rot. Bonds7

About bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene

bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene (PubChem CID 177168464) has the molecular formula C19H27O2P and a molecular weight of 318.40 g/mol. Its IUPAC name is bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene.

Molecular Properties

Compound Namebis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene
PubChem CID177168464
Molecular FormulaC19H27O2P
Molecular Weight318.40 g/mol
Exact Mass318.17
IUPAC Namebis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene
SMILESC/C=C\C=C/C.C=CP(C=C)OCC1=CCC=C(OC)C=C1
InChIInChI=1S/C13H17O2P.C6H10/c1-4-16(5-2)15-11-12-7-6-8-13(14-3)10-9-12;1-3-5-6-4-2/h4-5,7-10H,1-2,6,11H2,3H3;3-6H,1-2H3/b;5-3-,6-4-
InChIKeyVQLJGUIREIKCCB-NFAXKJQBSA-N
XLogP6.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene?
The IUPAC name of bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene (CID 177168464) is bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene.
What is the SMILES notation for bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene?
The canonical SMILES for bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene is C/C=C\C=C/C.C=CP(C=C)OCC1=CCC=C(OC)C=C1.
What is the InChIKey of bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene?
The InChIKey is VQLJGUIREIKCCB-NFAXKJQBSA-N. The full InChI is InChI=1S/C13H17O2P.C6H10/c1-4-16(5-2)15-11-12-7-6-8-13(14-3)10-9-12;1-3-5-6-4-2/h4-5,7-10H,1-2,6,11H2,3H3;3-6H,1-2H3/b;5-3-,6-4-.
What are the key properties of bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene?
bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene has a molecular weight of 318.40 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethenyl)-[(5-methoxycyclohepta-1,4,6-trien-1-yl)methoxy]phosphane;(2Z,4Z)-hexa-2,4-diene is sourced from PubChem (CID 177168464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).