(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide

C23H35NO4 — CID 86713152

IUPAC(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide
SMILESCCCNC(=O)/C=C(\C#CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)CC
InChIInChI=1S/C23H35NO4/c1-8-12-24-20(25)13-19(9-2)10-11-23(26)16(3)14-22(15-21(23,6)7)27-17(4)18(5)28-22/h13-14,17-18,26H,8-9,12,15H2,1-7H3,(H,24,25)/b19-13-
InChIKeyXQDKQAAISFJGPE-UYRXBGFRSA-N
MW389.54 g/mol
LogP3.48
Rot. Bonds4

About (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide

(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide (PubChem CID 86713152) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide.

Molecular Properties

Compound Name(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide
PubChem CID86713152
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide
SMILESCCCNC(=O)/C=C(\C#CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)CC
InChIInChI=1S/C23H35NO4/c1-8-12-24-20(25)13-19(9-2)10-11-23(26)16(3)14-22(15-21(23,6)7)27-17(4)18(5)28-22/h13-14,17-18,26H,8-9,12,15H2,1-7H3,(H,24,25)/b19-13-
InChIKeyXQDKQAAISFJGPE-UYRXBGFRSA-N
XLogP3.48
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide?
The IUPAC name of (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide (CID 86713152) is (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide.
What is the SMILES notation for (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide?
The canonical SMILES for (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide is CCCNC(=O)/C=C(\C#CC1(O)C(C)=CC2(CC1(C)C)OC(C)C(C)O2)CC.
What is the InChIKey of (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide?
The InChIKey is XQDKQAAISFJGPE-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H35NO4/c1-8-12-24-20(25)13-19(9-2)10-11-23(26)16(3)14-22(15-21(23,6)7)27-17(4)18(5)28-22/h13-14,17-18,26H,8-9,12,15H2,1-7H3,(H,24,25)/b19-13-.
What are the key properties of (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide?
(Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide has a molecular weight of 389.54 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethyl-5-(8-hydroxy-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl)-N-propylpent-2-en-4-ynamide is sourced from PubChem (CID 86713152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).