(1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium

C16H28O4P+ — CID 70379427

IUPAC(1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium
SMILESCCCCC(C)O[P+](=O)C(=CC1CCCCC1)C(=O)OC
InChIInChI=1S/C16H28O4P/c1-4-5-9-13(2)20-21(18)15(16(17)19-3)12-14-10-7-6-8-11-14/h12-14H,4-11H2,1-3H3/q+1
InChIKeyKRYDKDDUNZUOTF-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.96
Rot. Bonds8

About (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium

(1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium (PubChem CID 70379427) has the molecular formula C16H28O4P+ and a molecular weight of 315.37 g/mol. Its IUPAC name is (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium.

Molecular Properties

Compound Name(1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium
PubChem CID70379427
Molecular FormulaC16H28O4P+
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium
SMILESCCCCC(C)O[P+](=O)C(=CC1CCCCC1)C(=O)OC
InChIInChI=1S/C16H28O4P/c1-4-5-9-13(2)20-21(18)15(16(17)19-3)12-14-10-7-6-8-11-14/h12-14H,4-11H2,1-3H3/q+1
InChIKeyKRYDKDDUNZUOTF-UHFFFAOYSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium?
The IUPAC name of (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium (CID 70379427) is (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium.
What is the SMILES notation for (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium?
The canonical SMILES for (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium is CCCCC(C)O[P+](=O)C(=CC1CCCCC1)C(=O)OC.
What is the InChIKey of (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium?
The InChIKey is KRYDKDDUNZUOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4P/c1-4-5-9-13(2)20-21(18)15(16(17)19-3)12-14-10-7-6-8-11-14/h12-14H,4-11H2,1-3H3/q+1.
What are the key properties of (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium?
(1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium has a molecular weight of 315.37 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-3-methoxy-3-oxoprop-1-en-2-yl)-hexan-2-yloxy-oxophosphanium is sourced from PubChem (CID 70379427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).