2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one

C29H47NOS — CID 154164217

IUPAC2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one
SMILESC=CCC(CCCCCC=CCCC=Cc1csc(C)n1)C(=O)CCC(C)(C)C(C)(C)C
InChIInChI=1S/C29H47NOS/c1-8-18-25(27(31)21-22-29(6,7)28(3,4)5)19-16-14-12-10-9-11-13-15-17-20-26-23-32-24(2)30-26/h8-9,11,17,20,23,25H,1,10,12-16,18-19,21-22H2,2-7H3
InChIKeyBCDSSWHDJVFABF-UHFFFAOYSA-N
MW457.77 g/mol
LogP9.37
Rot. Bonds16

About 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one

2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one (PubChem CID 154164217) has the molecular formula C29H47NOS and a molecular weight of 457.77 g/mol. Its IUPAC name is 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one.

Molecular Properties

Compound Name2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one
PubChem CID154164217
Molecular FormulaC29H47NOS
Molecular Weight457.77 g/mol
Exact Mass457.34
IUPAC Name2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one
SMILESC=CCC(CCCCCC=CCCC=Cc1csc(C)n1)C(=O)CCC(C)(C)C(C)(C)C
InChIInChI=1S/C29H47NOS/c1-8-18-25(27(31)21-22-29(6,7)28(3,4)5)19-16-14-12-10-9-11-13-15-17-20-26-23-32-24(2)30-26/h8-9,11,17,20,23,25H,1,10,12-16,18-19,21-22H2,2-7H3
InChIKeyBCDSSWHDJVFABF-UHFFFAOYSA-N
XLogP9.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.77
LogP ≤ 59.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1E,3S)-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-ol
CID 11074318
5-(2-methyl-1,3-thiazol-4-yl)pentadeca-10,14-dienamide
CID 91382848
2-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dienoic acid
CID 139935820
2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
CID 59883030
(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-ol
CID 22244458
(4R,8Z,11S,12E)-11-hydroxy-4,12-dimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-8,12-dien-3-one
CID 101129993
4-[(1E,3S)-2,3-dimethylhexa-1,5-dienyl]-2-methyl-1,3-thiazole;molecular hydrogen
CID 158873565
[(1Z,3S)-2-methyl-1-(2-methyl-1,3-thiazol-4-yl)hexa-1,5-dien-3-yl] (3S,6R,7S,8S)-3,7-dihydroxy-4,4,6,8-tetramethyl-5-oxotridec-12-enoate
CID 177408531
4-(3-bromoprop-1-enyl)-2-methyl-1,3-thiazole
CID 79322364
(E)-9-(2-ethynyl-1,3-thiazol-4-yl)-N-hydroxynon-8-enamide
CID 171383213
1-(2-methyl-1,3-thiazol-4-yl)hex-5-en-1-ol
CID 105102094
[(1E,3R,5Z,11S,12R,13R)-2,6,11,12,13,14,14-heptamethyl-1-(2-methyl-1,3-thiazol-4-yl)hexadeca-1,5,15-trien-3-yl] acetate
CID 59638846

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one?
The IUPAC name of 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one (CID 154164217) is 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one.
What is the SMILES notation for 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one?
The canonical SMILES for 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one is C=CCC(CCCCCC=CCCC=Cc1csc(C)n1)C(=O)CCC(C)(C)C(C)(C)C.
What is the InChIKey of 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one?
The InChIKey is BCDSSWHDJVFABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NOS/c1-8-18-25(27(31)21-22-29(6,7)28(3,4)5)19-16-14-12-10-9-11-13-15-17-20-26-23-32-24(2)30-26/h8-9,11,17,20,23,25H,1,10,12-16,18-19,21-22H2,2-7H3.
What are the key properties of 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one?
2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one has a molecular weight of 457.77 g/mol, XLogP of 9.37, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetramethyl-18-(2-methyl-1,3-thiazol-4-yl)-7-prop-2-enyloctadeca-13,17-dien-6-one is sourced from PubChem (CID 154164217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).