(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol

C21H41NO — CID 59857863

IUPAC(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol
SMILESCCC/C=C/C=C/C[C@@H](C)[C@@H](O)C(N(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H41NO/c1-10-11-12-13-14-15-16-17(2)18(23)19(20(3,4)5)22(9)21(6,7)8/h12-15,17-19,23H,10-11,16H2,1-9H3/b13-12+,15-14+/t17-,18-,19?/m1/s1
InChIKeyVWVYOVWYRBAVKJ-PGRKOLTISA-N
MW323.57 g/mol
LogP5.43
Rot. Bonds8

About (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol

(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol (PubChem CID 59857863) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol.

Molecular Properties

Compound Name(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol
PubChem CID59857863
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC Name(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol
SMILESCCC/C=C/C=C/C[C@@H](C)[C@@H](O)C(N(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H41NO/c1-10-11-12-13-14-15-16-17(2)18(23)19(20(3,4)5)22(9)21(6,7)8/h12-15,17-19,23H,10-11,16H2,1-9H3/b13-12+,15-14+/t17-,18-,19?/m1/s1
InChIKeyVWVYOVWYRBAVKJ-PGRKOLTISA-N
XLogP5.43
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol with MolForge

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Related Compounds

(4E,6E)-2-methyldeca-4,6-diene
CID 102247745
deca-4,6-diene-1,2-diol
CID 91327599
(E,2S,3R)-3-methylnon-5-en-2-ol
CID 122413916
3-methylnon-5-en-2-ol
CID 91526423
(E)-4-[tert-butyl(methyl)amino]-5-hydroxy-2,2,6-trimethyldec-8-en-3-one
CID 20675800
3-methyldeca-4,6-dien-3-ol
CID 54203983
(3S,5R)-11,11,11-trideuterio-3-(dimethylamino)-4-hydroxy-5-methylundeca-7,9-dien-2-one
CID 90846585
(4E)-octa-2,4-dienal
CID 175603405
3-methylundeca-2,5,7-triene
CID 56999548
(4Z,8E,10E,12Z,16Z,19Z)-14-methyldocosa-4,8,10,12,16,19-hexaene-7,14-diol
CID 118041907
(4Z,8E,10E,12Z,16Z,19Z)-7,14-dimethyldocosa-4,8,10,12,16,19-hexaene-7,14-diol;bis((4Z,7S,8E,10E,12Z,16Z,19Z)-14-methyldocosa-4,8,10,12,16,19-hexaene-7,14-diol);bis((4Z,8E,10E,12Z,14S,16Z,19Z)-7-methyldocosa-4,8,10,12,16,19-hexaene-7,14-diol)
CID 157141889
6,7,9-trimethyldec-4-ene
CID 123201610

Frequently Asked Questions

What is the IUPAC name of (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol?
The IUPAC name of (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol (CID 59857863) is (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol.
What is the SMILES notation for (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol?
The canonical SMILES for (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol is CCC/C=C/C=C/C[C@@H](C)[C@@H](O)C(N(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol?
The InChIKey is VWVYOVWYRBAVKJ-PGRKOLTISA-N. The full InChI is InChI=1S/C21H41NO/c1-10-11-12-13-14-15-16-17(2)18(23)19(20(3,4)5)22(9)21(6,7)8/h12-15,17-19,23H,10-11,16H2,1-9H3/b13-12+,15-14+/t17-,18-,19?/m1/s1.
What are the key properties of (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol?
(4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol has a molecular weight of 323.57 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7E,9E)-3-[tert-butyl(methyl)amino]-2,2,5-trimethyltrideca-7,9-dien-4-ol is sourced from PubChem (CID 59857863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).