5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide

C29H41NO2 — CID 123434110

IUPAC5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide
SMILESC=CC(C#CC(=CC=CC(=C)C(=C)C)CCC)=CC=C(CCC)C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C29H41NO2/c1-10-14-26(17-13-16-23(6)22(4)5)19-18-25(12-3)20-21-27(15-11-2)28(31)30-24(7)29(8,9)32/h12-13,16-17,20-21,24,32H,3-4,6,10-11,14-15H2,1-2,5,7-9H3,(H,30,31)
InChIKeyZNOUWDWRUVDJBK-UHFFFAOYSA-N
MW435.65 g/mol
LogP6.52
Rot. Bonds12

About 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide

5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide (PubChem CID 123434110) has the molecular formula C29H41NO2 and a molecular weight of 435.65 g/mol. Its IUPAC name is 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide.

Molecular Properties

Compound Name5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide
PubChem CID123434110
Molecular FormulaC29H41NO2
Molecular Weight435.65 g/mol
Exact Mass435.31
IUPAC Name5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide
SMILESC=CC(C#CC(=CC=CC(=C)C(=C)C)CCC)=CC=C(CCC)C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C29H41NO2/c1-10-14-26(17-13-16-23(6)22(4)5)19-18-25(12-3)20-21-27(15-11-2)28(31)30-24(7)29(8,9)32/h12-13,16-17,20-21,24,32H,3-4,6,10-11,14-15H2,1-2,5,7-9H3,(H,30,31)
InChIKeyZNOUWDWRUVDJBK-UHFFFAOYSA-N
XLogP6.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.65
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide?
The IUPAC name of 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide (CID 123434110) is 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide.
What is the SMILES notation for 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide?
The canonical SMILES for 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide is C=CC(C#CC(=CC=CC(=C)C(=C)C)CCC)=CC=C(CCC)C(=O)NC(C)C(C)(C)O.
What is the InChIKey of 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide?
The InChIKey is ZNOUWDWRUVDJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO2/c1-10-14-26(17-13-16-23(6)22(4)5)19-18-25(12-3)20-21-27(15-11-2)28(31)30-24(7)29(8,9)32/h12-13,16-17,20-21,24,32H,3-4,6,10-11,14-15H2,1-2,5,7-9H3,(H,30,31).
What are the key properties of 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide?
5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide has a molecular weight of 435.65 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-N-(3-hydroxy-3-methylbutan-2-yl)-13-methyl-12-methylidene-2,8-dipropyltetradeca-2,4,8,10,13-pentaen-6-ynamide is sourced from PubChem (CID 123434110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).