[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate

C17H28O4 — CID 131751660

IUPAC[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate
SMILESC=C1CC/C(OC(C)=O)=C(/C)CCC(C(C)(C)O)CC1O
InChIInChI=1S/C17H28O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14-15,19-20H,1,6-10H2,2-5H3/b16-12+
InChIKeyQZYCUDRAMHSVOE-FOWTUZBSSA-N
MW296.41 g/mol
LogP3.09
Rot. Bonds2

About [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate

[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate (PubChem CID 131751660) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate.

Molecular Properties

Compound Name[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate
PubChem CID131751660
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate
SMILESC=C1CC/C(OC(C)=O)=C(/C)CCC(C(C)(C)O)CC1O
InChIInChI=1S/C17H28O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14-15,19-20H,1,6-10H2,2-5H3/b16-12+
InChIKeyQZYCUDRAMHSVOE-FOWTUZBSSA-N
XLogP3.09
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 ≤ 53.09
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

cis-(1S,5R)-5-tert-butyl-2-methylidenecyclohexan-1-ol
CID 12027036
[(5R)-2-methyl-5-propan-2-ylcyclohexen-1-yl] acetate
CID 92982396
1-[(1R,3R)-3-hydroxy-4-methylidenecyclohexyl]ethanone
CID 15600203
[(1R,5R)-5-tert-butyl-2-methylidenecyclohexyl] acetate
CID 12027034
(4aS,7R)-7-(2-hydroxypropan-2-yl)-4a-methyl-1-methylidene-4,5,6,7,8,8a-hexahydro-3H-naphthalen-2-one
CID 164787898
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757
2-[(3S,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-yl acetate
CID 91748904
[2-(2-hydroxypropan-2-yl)-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] acetate
CID 162931108
(2-chlorocyclobuten-1-yl) acetate
CID 19887274
1,2,3,5,6,7,8,8a-octahydroazulen-4-yl acetate
CID 539828
cis-(1S,3R)-4-methylidenecyclohexane-1,3-diol
CID 101043296
(2-prop-1-en-2-ylcyclohexen-1-yl) acetate
CID 101216460

Frequently Asked Questions

What is the IUPAC name of [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate?
The IUPAC name of [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate (CID 131751660) is [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate.
What is the SMILES notation for [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate?
The canonical SMILES for [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate is C=C1CC/C(OC(C)=O)=C(/C)CCC(C(C)(C)O)CC1O.
What is the InChIKey of [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate?
The InChIKey is QZYCUDRAMHSVOE-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H28O4/c1-11-7-9-16(21-13(3)18)12(2)6-8-14(10-15(11)19)17(4,5)20/h14-15,19-20H,1,6-10H2,2-5H3/b16-12+.
What are the key properties of [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate?
[(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate has a molecular weight of 296.41 g/mol, XLogP of 3.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-7-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyl-8-methylidenecyclodecen-1-yl] acetate is sourced from PubChem (CID 131751660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).