(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate

C16H26O4 — CID 91573229

IUPAC(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
SMILESC=C(C)C1CCC(C)(CC)C(OC(C)=O)(OC(C)=O)C1
InChIInChI=1S/C16H26O4/c1-7-15(6)9-8-14(11(2)3)10-16(15,19-12(4)17)20-13(5)18/h14H,2,7-10H2,1,3-6H3
InChIKeyMYCXKPAQUWPCIN-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.60
Rot. Bonds4

About (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate

(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate (PubChem CID 91573229) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
PubChem CID91573229
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
SMILESC=C(C)C1CCC(C)(CC)C(OC(C)=O)(OC(C)=O)C1
InChIInChI=1S/C16H26O4/c1-7-15(6)9-8-14(11(2)3)10-16(15,19-12(4)17)20-13(5)18/h14H,2,7-10H2,1,3-6H3
InChIKeyMYCXKPAQUWPCIN-UHFFFAOYSA-N
XLogP3.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R,3R)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 3086398
[(1R,2S,3S)-1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl] acetate
CID 70179053
(1,2-dimethyl-3-prop-1-en-2-ylcyclopentyl) acetate
CID 21156163
N-(1-methyl-4-prop-1-en-2-ylcyclohexyl)propanamide
CID 71510577
3-prop-1-en-2-yltricyclo[4.1.1.01,6]octane
CID 163960686
(1S,2R,5R)-1-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol
CID 10397451
[(1S,2S,4aS,7S,8aR)-1-hydroxy-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] acetate
CID 100955877
[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate
CID 102057388
1-methyl-4-prop-1-en-2-ylcyclohexan-1-amine
CID 155018164
cis-(1R,3R)-1-methyl-3-prop-1-en-2-ylcyclohexan-1-ol
CID 162915511
4-[(6R,9R)-6-methyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decan-6-yl]butanenitrile
CID 10355401
2-O-[(3aR,4R,7R)-1,4-dimethyl-2-oxo-7-prop-1-en-2-yl-3,3a,5,6,7,8-hexahydroazulen-4-yl] 1-O-methyl oxalate
CID 101375347

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate?
The IUPAC name of (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate (CID 91573229) is (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate.
What is the SMILES notation for (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate?
The canonical SMILES for (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate is C=C(C)C1CCC(C)(CC)C(OC(C)=O)(OC(C)=O)C1.
What is the InChIKey of (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate?
The InChIKey is MYCXKPAQUWPCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-7-15(6)9-8-14(11(2)3)10-16(15,19-12(4)17)20-13(5)18/h14H,2,7-10H2,1,3-6H3.
What are the key properties of (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate?
(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate has a molecular weight of 282.38 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate is sourced from PubChem (CID 91573229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).