tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate

C30H50O4 — CID 91536293

IUPACtert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
SMILESCC(C)=CCC[C@H](C)CC[C@H](O)C=CC=C[C@]1(C)CCCCC1=CCOCC(=O)OC(C)(C)C
InChIInChI=1S/C30H50O4/c1-24(2)13-12-14-25(3)17-18-27(31)16-9-11-21-30(7)20-10-8-15-26(30)19-22-33-23-28(32)34-29(4,5)6/h9,11,13,16,19,21,25,27,31H,8,10,12,14-15,17-18,20,22-23H2,1-7H3/t25-,27+,30-/m0/s1
InChIKeyBZSGVWUELZJRMJ-NSROOHRNSA-N
MW474.73 g/mol
LogP7.49
Rot. Bonds13

About tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate

tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate (PubChem CID 91536293) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
PubChem CID91536293
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Nametert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate
SMILESCC(C)=CCC[C@H](C)CC[C@H](O)C=CC=C[C@]1(C)CCCCC1=CCOCC(=O)OC(C)(C)C
InChIInChI=1S/C30H50O4/c1-24(2)13-12-14-25(3)17-18-27(31)16-9-11-21-30(7)20-10-8-15-26(30)19-22-33-23-28(32)34-29(4,5)6/h9,11,13,16,19,21,25,27,31H,8,10,12,14-15,17-18,20,22-23H2,1-7H3/t25-,27+,30-/m0/s1
InChIKeyBZSGVWUELZJRMJ-NSROOHRNSA-N
XLogP7.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methylpentan-3-yl 2-[(1S)-1-[(4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 15604954
tert-butyl 2-[(1S)-1-[(4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 44412316
Gibberosene D
CID 24801756
4-Hydroxy-all-trans-retinyl acetate
CID 131769827
propan-2-yl (2E,4E)-10-hydroxy-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 14127781
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2Z,4E)-5-(1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-3-methylpenta-2,4-dienoate
CID 118721177
Trichurusin C/trichurusin E
CID 11751306
[(E,2Z,6R,7S)-7,10-dihydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-8-enyl] acetate
CID 162904747
[(1R,2S,3E,5E,7S,10E,14S)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate
CID 162920373
[(1S,2R,3Z,5E,7R,10E,14R)-7-hydroxy-1,7,11-trimethyl-4-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-3,5,10-trien-2-yl] acetate
CID 162920375
[(2R,3R)-2-[(2S,4R,6R)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 162956615
[(2R,3R)-2-[(2S,4R,6S)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 162956616

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate (CID 91536293) is tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate is CC(C)=CCC[C@H](C)CC[C@H](O)C=CC=C[C@]1(C)CCCCC1=CCOCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?
The InChIKey is BZSGVWUELZJRMJ-NSROOHRNSA-N. The full InChI is InChI=1S/C30H50O4/c1-24(2)13-12-14-25(3)17-18-27(31)16-9-11-21-30(7)20-10-8-15-26(30)19-22-33-23-28(32)34-29(4,5)6/h9,11,13,16,19,21,25,27,31H,8,10,12,14-15,17-18,20,22-23H2,1-7H3/t25-,27+,30-/m0/s1.
What are the key properties of tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate?
tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate has a molecular weight of 474.73 g/mol, XLogP of 7.49, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2S)-2-[(5S,8S)-5-hydroxy-8,12-dimethyltrideca-1,3,11-trienyl]-2-methylcyclohexylidene]ethoxy]acetate is sourced from PubChem (CID 91536293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).