(Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal

C22H39NO4 — CID 142095332

IUPAC(Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal
SMILESC/C(=C/CCN(C)C)CCC(=O)[C@H](C)CC(C)C(=O)C(C)(C)[C@@H](O)CC=O
InChIInChI=1S/C22H39NO4/c1-16(9-8-13-23(6)7)10-11-19(25)17(2)15-18(3)21(27)22(4,5)20(26)12-14-24/h9,14,17-18,20,26H,8,10-13,15H2,1-7H3/b16-9-/t17-,18?,20+/m1/s1
InChIKeyXQUROFLBNAPBAY-SIRPVPRCSA-N
MW381.56 g/mol
LogP3.44
Rot. Bonds14

About (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal

(Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal (PubChem CID 142095332) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal.

Molecular Properties

Compound Name(Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal
PubChem CID142095332
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name(Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal
SMILESC/C(=C/CCN(C)C)CCC(=O)[C@H](C)CC(C)C(=O)C(C)(C)[C@@H](O)CC=O
InChIInChI=1S/C22H39NO4/c1-16(9-8-13-23(6)7)10-11-19(25)17(2)15-18(3)21(27)22(4,5)20(26)12-14-24/h9,14,17-18,20,26H,8,10-13,15H2,1-7H3/b16-9-/t17-,18?,20+/m1/s1
InChIKeyXQUROFLBNAPBAY-SIRPVPRCSA-N
XLogP3.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal?
The IUPAC name of (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal (CID 142095332) is (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal.
What is the SMILES notation for (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal?
The canonical SMILES for (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal is C/C(=C/CCN(C)C)CCC(=O)[C@H](C)CC(C)C(=O)C(C)(C)[C@@H](O)CC=O.
What is the InChIKey of (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal?
The InChIKey is XQUROFLBNAPBAY-SIRPVPRCSA-N. The full InChI is InChI=1S/C22H39NO4/c1-16(9-8-13-23(6)7)10-11-19(25)17(2)15-18(3)21(27)22(4,5)20(26)12-14-24/h9,14,17-18,20,26H,8,10-13,15H2,1-7H3/b16-9-/t17-,18?,20+/m1/s1.
What are the key properties of (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal?
(Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal has a molecular weight of 381.56 g/mol, XLogP of 3.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S,8R)-15-(dimethylamino)-3-hydroxy-4,4,6,8,12-pentamethyl-5,9-dioxopentadec-12-enal is sourced from PubChem (CID 142095332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).