acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol

C13H26O3 — CID 53446928

IUPACacetic acid;2-tert-butyl-4-methylcyclohexan-1-ol
SMILESCC(=O)O.CC1CCC(O)C(C(C)(C)C)C1
InChIInChI=1S/C11H22O.C2H4O2/c1-8-5-6-10(12)9(7-8)11(2,3)4;1-2(3)4/h8-10,12H,5-7H2,1-4H3;1H3,(H,3,4)
InChIKeyQWYNTFGBNHAARC-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.92
Rot. Bonds

About acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol

acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol (PubChem CID 53446928) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Nameacetic acid;2-tert-butyl-4-methylcyclohexan-1-ol
PubChem CID53446928
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Nameacetic acid;2-tert-butyl-4-methylcyclohexan-1-ol
SMILESCC(=O)O.CC1CCC(O)C(C(C)(C)C)C1
InChIInChI=1S/C11H22O.C2H4O2/c1-8-5-6-10(12)9(7-8)11(2,3)4;1-2(3)4/h8-10,12H,5-7H2,1-4H3;1H3,(H,3,4)
InChIKeyQWYNTFGBNHAARC-UHFFFAOYSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 92529738
(1R,2S,5R)-2-tert-butyl-5-methylcyclohexan-1-ol
CID 68635053
(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
CID 124526361
[(1R,2S,5R)-2-tert-butyl-5-methylcyclohexyl] acetate
CID 58788414
trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
1-[(1R,2S,4R)-2-hydroxy-4-methylcyclohexyl]ethanone
CID 59752307
(1R)-4-methylcyclohexane-1,2-diol
CID 89138285
1-tert-butyl-4-methyl-2-prop-1-en-2-ylcyclohexane
CID 123864296
(1R,2R,5S)-2-tert-butyl-5-hydroxycyclopentane-1-carboxylic acid
CID 101376982
acetic acid;trans-(1S,3S)-3-methylcycloheptan-1-ol
CID 71423393
(1S,2S,5R)-2-tert-butyl-5-hydroxycyclopentane-1-carboxylic acid
CID 101376983
(1S,2S,4S)-2,4-dimethylcyclohexan-1-ol
CID 12779508

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol?
The IUPAC name of acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol (CID 53446928) is acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol.
What is the SMILES notation for acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol?
The canonical SMILES for acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol is CC(=O)O.CC1CCC(O)C(C(C)(C)C)C1.
What is the InChIKey of acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol?
The InChIKey is QWYNTFGBNHAARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O.C2H4O2/c1-8-5-6-10(12)9(7-8)11(2,3)4;1-2(3)4/h8-10,12H,5-7H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol?
acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol has a molecular weight of 230.35 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-tert-butyl-4-methylcyclohexan-1-ol is sourced from PubChem (CID 53446928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).