acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

C35H53O2P — CID 158792160

IUPACacetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESC1=CC2C(C1)C1CC2C2C3C=CC(C3)C12.C1CC2C(C1)C1CC2C2C3CCC(C3)C12.CC=O.CC=O.[2H]C([3H])P
InChIInChI=1S/C15H22.C15H18.2C2H4O.CH5P/c2*1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;2*1-2-3;1-2/h8-15H,1-7H2;1-2,4-5,8-15H,3,6-7H2;2*2H,1H3;2H2,1H3/i;;;;1TD
InChIKeyISKKUSICEVHEDZ-XLTQAHQASA-N
MW539.80 g/mol
LogP7.88
Rot. Bonds

About acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane

acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (PubChem CID 158792160) has the molecular formula C35H53O2P and a molecular weight of 539.80 g/mol. Its IUPAC name is acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.

Molecular Properties

Compound Nameacetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
PubChem CID158792160
Molecular FormulaC35H53O2P
Molecular Weight539.80 g/mol
Exact Mass539.39
IUPAC Nameacetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane
SMILESC1=CC2C(C1)C1CC2C2C3C=CC(C3)C12.C1CC2C(C1)C1CC2C2C3CCC(C3)C12.CC=O.CC=O.[2H]C([3H])P
InChIInChI=1S/C15H22.C15H18.2C2H4O.CH5P/c2*1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;2*1-2-3;1-2/h8-15H,1-7H2;1-2,4-5,8-15H,3,6-7H2;2*2H,1H3;2H2,1H3/i;;;;1TD
InChIKeyISKKUSICEVHEDZ-XLTQAHQASA-N
XLogP7.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.80
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The IUPAC name of acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane (CID 158792160) is acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane.
What is the SMILES notation for acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The canonical SMILES for acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is C1=CC2C(C1)C1CC2C2C3C=CC(C3)C12.C1CC2C(C1)C1CC2C2C3CCC(C3)C12.CC=O.CC=O.[2H]C([3H])P.
What is the InChIKey of acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
The InChIKey is ISKKUSICEVHEDZ-XLTQAHQASA-N. The full InChI is InChI=1S/C15H22.C15H18.2C2H4O.CH5P/c2*1-2-10-11(3-1)13-7-12(10)14-8-4-5-9(6-8)15(13)14;2*1-2-3;1-2/h8-15H,1-7H2;1-2,4-5,8-15H,3,6-7H2;2*2H,1H3;2H2,1H3/i;;;;1TD.
What are the key properties of acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane?
acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane has a molecular weight of 539.80 g/mol, XLogP of 7.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;[deuterio(tritio)methyl]phosphane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadecane is sourced from PubChem (CID 158792160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).