(2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal

C23H36O4 — CID 11783736

IUPAC(2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal
SMILESC/C(=C\C=O)CC/C=C(\C)CC/C=C(\C)[C@H]1OC(C)(C)O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C23H36O4/c1-16(2)20(25)22-21(26-23(6,7)27-22)19(5)13-9-12-17(3)10-8-11-18(4)14-15-24/h10,13-16,21-22H,8-9,11-12H2,1-7H3/b17-10+,18-14+,19-13+/t21-,22-/m1/s1
InChIKeyMBSSOGJADDEYEC-YIIUAYKISA-N
MW376.54 g/mol
LogP5.33
Rot. Bonds10

About (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal

(2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal (PubChem CID 11783736) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal.

Molecular Properties

Compound Name(2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal
PubChem CID11783736
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal
SMILESC/C(=C\C=O)CC/C=C(\C)CC/C=C(\C)[C@H]1OC(C)(C)O[C@@H]1C(=O)C(C)C
InChIInChI=1S/C23H36O4/c1-16(2)20(25)22-21(26-23(6,7)27-22)19(5)13-9-12-17(3)10-8-11-18(4)14-15-24/h10,13-16,21-22H,8-9,11-12H2,1-7H3/b17-10+,18-14+,19-13+/t21-,22-/m1/s1
InChIKeyMBSSOGJADDEYEC-YIIUAYKISA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal?
The IUPAC name of (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal (CID 11783736) is (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal.
What is the SMILES notation for (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal?
The canonical SMILES for (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal is C/C(=C\C=O)CC/C=C(\C)CC/C=C(\C)[C@H]1OC(C)(C)O[C@@H]1C(=O)C(C)C.
What is the InChIKey of (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal?
The InChIKey is MBSSOGJADDEYEC-YIIUAYKISA-N. The full InChI is InChI=1S/C23H36O4/c1-16(2)20(25)22-21(26-23(6,7)27-22)19(5)13-9-12-17(3)10-8-11-18(4)14-15-24/h10,13-16,21-22H,8-9,11-12H2,1-7H3/b17-10+,18-14+,19-13+/t21-,22-/m1/s1.
What are the key properties of (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal?
(2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal has a molecular weight of 376.54 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-11-[(4R,5S)-2,2-dimethyl-5-(2-methylpropanoyl)-1,3-dioxolan-4-yl]-3,7-dimethyldodeca-2,6,10-trienal is sourced from PubChem (CID 11783736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).