trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol

C14H26O2 — CID 67390139

IUPACtrans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol
SMILESCC(O)/C=C\C1(O)[C@H](C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C14H26O2/c1-10-6-7-11(2)14(16,13(10,4)5)9-8-12(3)15/h8-12,15-16H,6-7H2,1-5H3/b9-8-/t10-,11-,12?,14?/m1/s1
InChIKeyKNGBEGXIHFLTCC-CEQJZABXSA-N
MW226.36 g/mol
LogP2.75
Rot. Bonds2

About trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol

trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol (PubChem CID 67390139) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol
PubChem CID67390139
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Nametrans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol
SMILESCC(O)/C=C\C1(O)[C@H](C)CC[C@@H](C)C1(C)C
InChIInChI=1S/C14H26O2/c1-10-6-7-11(2)14(16,13(10,4)5)9-8-12(3)15/h8-12,15-16H,6-7H2,1-5H3/b9-8-/t10-,11-,12?,14?/m1/s1
InChIKeyKNGBEGXIHFLTCC-CEQJZABXSA-N
XLogP2.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
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 trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol?
The IUPAC name of trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol (CID 67390139) is trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol.
What is the SMILES notation for trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol?
The canonical SMILES for trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol is CC(O)/C=C\C1(O)[C@H](C)CC[C@@H](C)C1(C)C.
What is the InChIKey of trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol?
The InChIKey is KNGBEGXIHFLTCC-CEQJZABXSA-N. The full InChI is InChI=1S/C14H26O2/c1-10-6-7-11(2)14(16,13(10,4)5)9-8-12(3)15/h8-12,15-16H,6-7H2,1-5H3/b9-8-/t10-,11-,12?,14?/m1/s1.
What are the key properties of trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol?
trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol has a molecular weight of 226.36 g/mol, XLogP of 2.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,6R)-1-[(Z)-3-hydroxybut-1-enyl]-2,2,3,6-tetramethylcyclohexan-1-ol is sourced from PubChem (CID 67390139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).