tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate

C16H26O3 — CID 12994837

IUPACtert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@](O)(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26O3/c1-11(2)13-8-7-12(3)16(18,9-13)10-14(17)19-15(4,5)6/h7,13,18H,1,8-10H2,2-6H3/t13-,16+/m1/s1
InChIKeyIVLPSGXYLAWHTN-CJNGLKHVSA-N
MW266.38 g/mol
LogP3.38
Rot. Bonds3

About tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate

tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 12994837) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID12994837
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate
SMILESC=C(C)[C@@H]1CC=C(C)[C@@](O)(CC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H26O3/c1-11(2)13-8-7-12(3)16(18,9-13)10-14(17)19-15(4,5)6/h7,13,18H,1,8-10H2,2-6H3/t13-,16+/m1/s1
InChIKeyIVLPSGXYLAWHTN-CJNGLKHVSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Hydroxy-6-isopropylcyclohex-1-enecarboxylic acid
CID 11672786
(6R)-6-hydroxy-6-propan-2-ylcyclohexene-1-carboxylic acid
CID 162990957
6-Hydroxy-6-propan-2-ylcyclohexene-1-carboxylic acid
CID 169491726
Ethyl 2-[(1s,5r)-1-hydroxy-5-isopropenyl-2-methyl-2-cyclohexenyl]acetate
CID 11424933
2-Cyclopentene-1-acetic acid, 1-hydroxy-2-pentyl-, methyl ester
CID 6452505
Ethyl 2-(1-hydroxycyclohex-2-en-1-yl)acetate
CID 566443
Methyl 2-(1-hydroxycyclohex-2-en-1-yl)propanoate
CID 66037166
dimethyl 2-[[(3S)-3-hydroxy-3,5,5-trimethylcyclohexen-1-yl]methyl]propanedioate
CID 134862833
ethyl (6S)-3-hydroxy-6-methyl-3-[(1E)-3-methylbuta-1,3-dienyl]oct-7-enoate
CID 146164564
Ethyl 2-fluoro-2-(1-hydroxy-3-methylcyclopent-2-en-1-yl)acetate
CID 79366645
Ethyl 2-fluoro-2-(1-hydroxycyclohex-2-en-1-yl)acetate
CID 79367290
2-Fluoro-2-(1-hydroxy-3-methylcyclopent-2-en-1-yl)acetic acid
CID 79367460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate (CID 12994837) is tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate is C=C(C)[C@@H]1CC=C(C)[C@@](O)(CC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is IVLPSGXYLAWHTN-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(2)13-8-7-12(3)16(18,9-13)10-14(17)19-15(4,5)6/h7,13,18H,1,8-10H2,2-6H3/t13-,16+/m1/s1.
What are the key properties of tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate?
tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 266.38 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1S,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 12994837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).