(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate

C21H36O3 — CID 145323807

IUPAC(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate
SMILESC=CC(C)(C)CCC(C)(C)C(=O)OC1CC(C(=C)C)CCC1(C)O
InChIInChI=1S/C21H36O3/c1-9-19(4,5)12-13-20(6,7)18(22)24-17-14-16(15(2)3)10-11-21(17,8)23/h9,16-17,23H,1-2,10-14H2,3-8H3
InChIKeyRVGADWOCYNDFRX-UHFFFAOYSA-N
MW336.52 g/mol
LogP5.04
Rot. Bonds7

About (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate

(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate (PubChem CID 145323807) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate.

Molecular Properties

Compound Name(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate
PubChem CID145323807
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate
SMILESC=CC(C)(C)CCC(C)(C)C(=O)OC1CC(C(=C)C)CCC1(C)O
InChIInChI=1S/C21H36O3/c1-9-19(4,5)12-13-20(6,7)18(22)24-17-14-16(15(2)3)10-11-21(17,8)23/h9,16-17,23H,1-2,10-14H2,3-8H3
InChIKeyRVGADWOCYNDFRX-UHFFFAOYSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.04
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

[(1R,2R,5S)-2-hydroxy-2-methyl-5-[(2Z)-6-methylhepta-2,5-dien-2-yl]cyclohexyl] acetate
CID 10945854
[(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
(1S,2R,4S)-1-methyl-4-prop-1-en-2-ylcyclohexane-1,2-diol
CID 86310295
(1S,3aS,4R,7S,8aS)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
CID 71719409
cis-(1R,4R)-2-[(2R,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]tellanyl-1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol
CID 177393311
(1S,2S,5R)-2-hydroxy-N,N,2-trimethyl-5-prop-1-en-2-ylcyclohexan-1-amine oxide
CID 71520154
(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
1-[(5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]piperidin-1-ium-4-carboxylic acid
CID 59881057
(1S,2R,4R)-1,2-bis(ethenyl)-1-methyl-4-prop-1-en-2-ylcyclohexane
CID 132988527
(1R,4R,4aR,7R,8aR)-4-bromo-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-ol
CID 163108210
[(1R,4S,6R)-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-1-yl]methyl 2,2-dimethylpropanoate
CID 10467396
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
CID 15143900

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate?
The IUPAC name of (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate (CID 145323807) is (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate.
What is the SMILES notation for (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate?
The canonical SMILES for (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate is C=CC(C)(C)CCC(C)(C)C(=O)OC1CC(C(=C)C)CCC1(C)O.
What is the InChIKey of (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate?
The InChIKey is RVGADWOCYNDFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-9-19(4,5)12-13-20(6,7)18(22)24-17-14-16(15(2)3)10-11-21(17,8)23/h9,16-17,23H,1-2,10-14H2,3-8H3.
What are the key properties of (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate?
(2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate has a molecular weight of 336.52 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl) 2,2,5,5-tetramethylhept-6-enoate is sourced from PubChem (CID 145323807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).