cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane

C27H41O2P — CID 145317942

IUPACcyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane
SMILESC=C/C(OC)=C(\C(=C)OC)c1ccccc1P(C(CC)CCCC)C1CCCCC1
InChIInChI=1S/C27H41O2P/c1-7-10-16-22(8-2)30(23-17-12-11-13-18-23)26-20-15-14-19-24(26)27(21(4)28-5)25(9-3)29-6/h9,14-15,19-20,22-23H,3-4,7-8,10-13,16-18H2,1-2,5-6H3/b27-25-
InChIKeyGSHLPDYZSGYDKM-RFBIWTDZSA-N
MW428.60 g/mol
LogP7.80
Rot. Bonds12

About cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane

cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane (PubChem CID 145317942) has the molecular formula C27H41O2P and a molecular weight of 428.60 g/mol. Its IUPAC name is cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane.

Molecular Properties

Compound Namecyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane
PubChem CID145317942
Molecular FormulaC27H41O2P
Molecular Weight428.60 g/mol
Exact Mass428.28
IUPAC Namecyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane
SMILESC=C/C(OC)=C(\C(=C)OC)c1ccccc1P(C(CC)CCCC)C1CCCCC1
InChIInChI=1S/C27H41O2P/c1-7-10-16-22(8-2)30(23-17-12-11-13-18-23)26-20-15-14-19-24(26)27(21(4)28-5)25(9-3)29-6/h9,14-15,19-20,22-23H,3-4,7-8,10-13,16-18H2,1-2,5-6H3/b27-25-
InChIKeyGSHLPDYZSGYDKM-RFBIWTDZSA-N
XLogP7.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 57.80
H-Bond Donors ≤ 50
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 cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane?
The IUPAC name of cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane (CID 145317942) is cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane.
What is the SMILES notation for cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane?
The canonical SMILES for cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane is C=C/C(OC)=C(\C(=C)OC)c1ccccc1P(C(CC)CCCC)C1CCCCC1.
What is the InChIKey of cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane?
The InChIKey is GSHLPDYZSGYDKM-RFBIWTDZSA-N. The full InChI is InChI=1S/C27H41O2P/c1-7-10-16-22(8-2)30(23-17-12-11-13-18-23)26-20-15-14-19-24(26)27(21(4)28-5)25(9-3)29-6/h9,14-15,19-20,22-23H,3-4,7-8,10-13,16-18H2,1-2,5-6H3/b27-25-.
What are the key properties of cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane?
cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane has a molecular weight of 428.60 g/mol, XLogP of 7.80, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[(3E)-2,4-dimethoxyhexa-1,3,5-trien-3-yl]phenyl]-heptan-3-ylphosphane is sourced from PubChem (CID 145317942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).