[1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate

C16H26O3 — CID 5363683

IUPAC[1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate
SMILESC=C(C)/C=C/C1C(C)(C)CCCC1(O)COC(C)=O
InChIInChI=1S/C16H26O3/c1-12(2)7-8-14-15(4,5)9-6-10-16(14,18)11-19-13(3)17/h7-8,14,18H,1,6,9-11H2,2-5H3/b8-7+
InChIKeyMPMZWYGWZKVRGW-BQYQJAHWSA-N
MW266.38 g/mol
LogP3.24
Rot. Bonds4

About [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate

[1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate (PubChem CID 5363683) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate
PubChem CID5363683
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate
SMILESC=C(C)/C=C/C1C(C)(C)CCCC1(O)COC(C)=O
InChIInChI=1S/C16H26O3/c1-12(2)7-8-14-15(4,5)9-6-10-16(14,18)11-19-13(3)17/h7-8,14,18H,1,6,9-11H2,2-5H3/b8-7+
InChIKeyMPMZWYGWZKVRGW-BQYQJAHWSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate?
The IUPAC name of [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate (CID 5363683) is [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate.
What is the SMILES notation for [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate?
The canonical SMILES for [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate is C=C(C)/C=C/C1C(C)(C)CCCC1(O)COC(C)=O.
What is the InChIKey of [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate?
The InChIKey is MPMZWYGWZKVRGW-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H26O3/c1-12(2)7-8-14-15(4,5)9-6-10-16(14,18)11-19-13(3)17/h7-8,14,18H,1,6,9-11H2,2-5H3/b8-7+.
What are the key properties of [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate?
[1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate has a molecular weight of 266.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3,3-dimethyl-2-[(1E)-3-methylbuta-1,3-dienyl]cyclohexyl]methyl acetate is sourced from PubChem (CID 5363683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).