3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol

C14H26O2 — CID 141352212

IUPAC3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol
SMILESC/C=C/CC1C(C)C(O)C(OC)CC1(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-11-10(2)13(15)12(16-5)9-14(11,3)4/h6-7,10-13,15H,8-9H2,1-5H3/b7-6+
InChIKeyMBVGSMIZBVHOBT-VOTSOKGWSA-N
MW226.36 g/mol
LogP3.01
Rot. Bonds3

About 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol

3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol (PubChem CID 141352212) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol
PubChem CID141352212
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol
SMILESC/C=C/CC1C(C)C(O)C(OC)CC1(C)C
InChIInChI=1S/C14H26O2/c1-6-7-8-11-10(2)13(15)12(16-5)9-14(11,3)4/h6-7,10-13,15H,8-9H2,1-5H3/b7-6+
InChIKeyMBVGSMIZBVHOBT-VOTSOKGWSA-N
XLogP3.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 53.01
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 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol?
The IUPAC name of 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol (CID 141352212) is 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol.
What is the SMILES notation for 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol?
The canonical SMILES for 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol is C/C=C/CC1C(C)C(O)C(OC)CC1(C)C.
What is the InChIKey of 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol?
The InChIKey is MBVGSMIZBVHOBT-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H26O2/c1-6-7-8-11-10(2)13(15)12(16-5)9-14(11,3)4/h6-7,10-13,15H,8-9H2,1-5H3/b7-6+.
What are the key properties of 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol?
3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol has a molecular weight of 226.36 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-6-methoxy-2,4,4-trimethylcyclohexan-1-ol is sourced from PubChem (CID 141352212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).