[(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol

C14H22O — CID 53253679

IUPAC[(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol
SMILESC=C/C=C/C=C/[C@@H]1C[C@H](C)CC[C@@H]1CO
InChIInChI=1S/C14H22O/c1-3-4-5-6-7-13-10-12(2)8-9-14(13)11-15/h3-7,12-15H,1,8-11H2,2H3/b5-4+,7-6+/t12-,13-,14-/m1/s1
InChIKeyBPZQLKHNZMVNDF-UHDRKXBWSA-N
MW206.33 g/mol
LogP3.33
Rot. Bonds4

About [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol

[(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol (PubChem CID 53253679) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol.

Molecular Properties

Compound Name[(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol
PubChem CID53253679
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name[(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol
SMILESC=C/C=C/C=C/[C@@H]1C[C@H](C)CC[C@@H]1CO
InChIInChI=1S/C14H22O/c1-3-4-5-6-7-13-10-12(2)8-9-14(13)11-15/h3-7,12-15H,1,8-11H2,2H3/b5-4+,7-6+/t12-,13-,14-/m1/s1
InChIKeyBPZQLKHNZMVNDF-UHDRKXBWSA-N
XLogP3.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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[3-[(1Z)-buta-1,3-dienyl]-2,4-dimethylcyclopent-3-en-1-yl]methanol
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[(1S,2S)-2-ethenylcyclopropyl]methanol
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[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
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[(1S,2S)-2-ethenylcyclohexyl]methanol
CID 22854364
1,3-dimethylcyclopentane;ethene;prop-1-ene
CID 143207581
1-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-4-methylcyclohexane
CID 143379615
[2-[(2E)-penta-2,4-dienyl]cyclohexyl]methanol
CID 5368931
2-ethenyl-5-methylcyclohexan-1-ol
CID 58534305
[2-[(2,5-dimethylcyclohexyl)amino]cyclopentyl]methanol
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(4-methyl-2-prop-2-enylcyclohexyl)methanamine
CID 81009983

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol?
The IUPAC name of [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol (CID 53253679) is [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol.
What is the SMILES notation for [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol?
The canonical SMILES for [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol is C=C/C=C/C=C/[C@@H]1C[C@H](C)CC[C@@H]1CO.
What is the InChIKey of [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol?
The InChIKey is BPZQLKHNZMVNDF-UHDRKXBWSA-N. The full InChI is InChI=1S/C14H22O/c1-3-4-5-6-7-13-10-12(2)8-9-14(13)11-15/h3-7,12-15H,1,8-11H2,2H3/b5-4+,7-6+/t12-,13-,14-/m1/s1.
What are the key properties of [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol?
[(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol has a molecular weight of 206.33 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-2-[(1E,3E)-hexa-1,3,5-trienyl]-4-methylcyclohexyl]methanol is sourced from PubChem (CID 53253679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).