(4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol

C12H22O2 — CID 118673033

IUPAC(4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol
SMILESC/C=C1\CCC(O)C(OC(C)CC)C1
InChIInChI=1S/C12H22O2/c1-4-9(3)14-12-8-10(5-2)6-7-11(12)13/h5,9,11-13H,4,6-8H2,1-3H3/b10-5+
InChIKeySGLVSBNMEFVRJF-BJMVGYQFSA-N
MW198.31 g/mol
LogP2.66
Rot. Bonds3

About (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol

(4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol (PubChem CID 118673033) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol.

Molecular Properties

Compound Name(4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol
PubChem CID118673033
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol
SMILESC/C=C1\CCC(O)C(OC(C)CC)C1
InChIInChI=1S/C12H22O2/c1-4-9(3)14-12-8-10(5-2)6-7-11(12)13/h5,9,11-13H,4,6-8H2,1-3H3/b10-5+
InChIKeySGLVSBNMEFVRJF-BJMVGYQFSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol?
The IUPAC name of (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol (CID 118673033) is (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol.
What is the SMILES notation for (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol?
The canonical SMILES for (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol is C/C=C1\CCC(O)C(OC(C)CC)C1.
What is the InChIKey of (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol?
The InChIKey is SGLVSBNMEFVRJF-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H22O2/c1-4-9(3)14-12-8-10(5-2)6-7-11(12)13/h5,9,11-13H,4,6-8H2,1-3H3/b10-5+.
What are the key properties of (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol?
(4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol has a molecular weight of 198.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-butan-2-yloxy-4-ethylidenecyclohexan-1-ol is sourced from PubChem (CID 118673033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).