[(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate

C17H28O4 — CID 5478028

IUPAC[(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
SMILESC=C1CC(OC(C)=O)/C=C(/C)CCC(C(C)(C)O)CC1O
InChIInChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8-
InChIKeyWAGDOKQHNWIHJF-FLIBITNWSA-N
MW296.41 g/mol
LogP2.74
Rot. Bonds2

About [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate

[(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate (PubChem CID 5478028) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
PubChem CID5478028
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate
SMILESC=C1CC(OC(C)=O)/C=C(/C)CCC(C(C)(C)O)CC1O
InChIInChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8-
InChIKeyWAGDOKQHNWIHJF-FLIBITNWSA-N
XLogP2.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 10594833
Dactyloditerpenol Acetate
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CID 10685375
[(1E,3S,4R,7E,12R)-3-acetyloxy-12-hydroxy-7-methyl-11-methylidene-4-prop-1-en-2-ylcyclotetradeca-1,7-dien-1-yl]methyl acetate
CID 44480983
[(1E,3S,4R,7E,10E,12R)-3-acetyloxy-12-hydroxy-7,11-dimethyl-4-prop-1-en-2-ylcyclotetradeca-1,7,10-trien-1-yl]methyl acetate
CID 44481241
Tanecetol B [1S-(1R*,4S*,5E,9S*)]
CID 131751660
[(1R,2E,6E,8R,10S,11E,13S)-8,13-dihydroxy-3,7,13-trimethyl-10-propan-2-ylcyclotetradeca-2,6,11-trien-1-yl] acetate
CID 15674659
[(2Z,6S,7R)-7-hydroxy-2-[(E)-6-hydroxy-4-methylhex-4-enylidene]-6,10-dimethylundec-9-enyl] acetate
CID 16681370
[(2E,6Z,11S,12R)-7-(acetyloxymethyl)-12-hydroxy-3,11,15-trimethylhexadeca-2,6,14-trienyl] acetate
CID 16681371
(3Z,5R,6S,7E,10S,12Z,15R,16E,19S,20R)-6,10,15-trihydroxy-20-[(2S,3S)-3-hydroxy-2-methylbutyl]-4,5,12,15,19-pentamethyl-1-oxacycloicosa-3,7,12,16-tetraene-2,14-dione
CID 23656635
[(7E)-6,10-dihydroxy-2,6,10-trimethyldodeca-1,7,11-trien-3-yl] acetate
CID 25180127
(1S,2E,6S,8S,11E,13S)-13-hydroxy-3,8,12,16-tetramethyl-7,18-dioxatricyclo[13.3.0.06,8]octadeca-2,11,15-trien-17-one
CID 11131383

Frequently Asked Questions

What is the IUPAC name of [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
The IUPAC name of [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate (CID 5478028) is [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate.
What is the SMILES notation for [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
The canonical SMILES for [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate is C=C1CC(OC(C)=O)/C=C(/C)CCC(C(C)(C)O)CC1O.
What is the InChIKey of [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
The InChIKey is WAGDOKQHNWIHJF-FLIBITNWSA-N. The full InChI is InChI=1S/C17H28O4/c1-11-6-7-14(17(4,5)20)10-16(19)12(2)9-15(8-11)21-13(3)18/h8,14-16,19-20H,2,6-7,9-10H2,1,3-5H3/b11-8-.
What are the key properties of [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate?
[(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-8-hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl] acetate is sourced from PubChem (CID 5478028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).