(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol

C15H28O2 — CID 101174952

IUPAC(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol
SMILESC/C(=C\[C@@H](O)C1CC(C)CCC1C(C)C)CO
InChIInChI=1S/C15H28O2/c1-10(2)13-6-5-11(3)7-14(13)15(17)8-12(4)9-16/h8,10-11,13-17H,5-7,9H2,1-4H3/b12-8+/t11?,13?,14?,15-/m1/s1
InChIKeyYHEGAODXYUUQRJ-QNYVUDMDSA-N
MW240.39 g/mol
LogP2.99
Rot. Bonds4

About (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol

(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol (PubChem CID 101174952) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol.

Molecular Properties

Compound Name(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol
PubChem CID101174952
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol
SMILESC/C(=C\[C@@H](O)C1CC(C)CCC1C(C)C)CO
InChIInChI=1S/C15H28O2/c1-10(2)13-6-5-11(3)7-14(13)15(17)8-12(4)9-16/h8,10-11,13-17H,5-7,9H2,1-4H3/b12-8+/t11?,13?,14?,15-/m1/s1
InChIKeyYHEGAODXYUUQRJ-QNYVUDMDSA-N
XLogP2.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E,1R)-3-methyl-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]-4-phenylbut-2-en-1-ol
CID 101052478
(Z,1S)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-3-phenylbut-2-ene-1,4-diol
CID 101356340
(E,1R)-3-cyclohexyl-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]but-2-en-1-ol
CID 101356330
1-(5-methyl-2-propan-2-ylcyclohexyl)ethane-1,2-diol
CID 67111388
(E,1R)-1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]hex-2-en-1-ol
CID 15984657
(2S)-4-methyl-1,2-di(propan-2-yl)cyclohexane
CID 169042978
(1S,2R,4R)-2-[(E,1S)-1-ethenoxy-3-methyloct-2-enyl]-4-methyl-1-propan-2-ylcyclohexane
CID 42643545
trans-(1S,4R)-2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 142957322
2-butan-2-yl-4-methyl-1-propan-2-ylcyclohexane
CID 173263952
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]methanol
CID 14166067
(E,1S)-1-(5-methyl-2-propan-2-ylcyclohexyl)-3-phenylprop-2-en-1-ol
CID 101174954
2,6-bis(5-methyl-2-propan-2-ylcyclohexyl)heptan-4-one
CID 21245671

Frequently Asked Questions

What is the IUPAC name of (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol?
The IUPAC name of (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol (CID 101174952) is (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol.
What is the SMILES notation for (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol?
The canonical SMILES for (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol is C/C(=C\[C@@H](O)C1CC(C)CCC1C(C)C)CO.
What is the InChIKey of (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol?
The InChIKey is YHEGAODXYUUQRJ-QNYVUDMDSA-N. The full InChI is InChI=1S/C15H28O2/c1-10(2)13-6-5-11(3)7-14(13)15(17)8-12(4)9-16/h8,10-11,13-17H,5-7,9H2,1-4H3/b12-8+/t11?,13?,14?,15-/m1/s1.
What are the key properties of (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol?
(E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol has a molecular weight of 240.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-3-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)but-2-ene-1,4-diol is sourced from PubChem (CID 101174952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).