(2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane

C15H30O2 — CID 144946376

IUPAC(2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane
SMILESC=C(OC1CC(C)CCC1C)[C@H](C)O.CCC
InChIInChI=1S/C12H22O2.C3H8/c1-8-5-6-9(2)12(7-8)14-11(4)10(3)13;1-3-2/h8-10,12-13H,4-7H2,1-3H3;3H2,1-2H3/t8?,9?,10-,12?;/m0./s1
InChIKeyWWHRNYXBUJYBFW-KAPOTKQRSA-N
MW242.40 g/mol
LogP4.14
Rot. Bonds3

About (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane

(2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane (PubChem CID 144946376) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane.

Molecular Properties

Compound Name(2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane
PubChem CID144946376
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Name(2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane
SMILESC=C(OC1CC(C)CCC1C)[C@H](C)O.CCC
InChIInChI=1S/C12H22O2.C3H8/c1-8-5-6-9(2)12(7-8)14-11(4)10(3)13;1-3-2/h8-10,12-13H,4-7H2,1-3H3;3H2,1-2H3/t8?,9?,10-,12?;/m0./s1
InChIKeyWWHRNYXBUJYBFW-KAPOTKQRSA-N
XLogP4.14
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-hydroperoxy-1,4-dimethylcyclohexane
CID 118983567
(1R,2R,4S)-2-methoxy-1,4-dimethylcyclohexane
CID 167287660
2,5-dimethylcyclohexan-1-ol;propane
CID 142087287
4-(2,5-dimethylcyclohexyl)oxy-4-oxobutanoic acid
CID 135170741
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
1-(2,5-dimethylcyclohexyl)ethanol
CID 66438059
1-(3-methylcyclopentyl)ethanol
CID 12501270
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 11779730
4-methyl-2-(2-methyl-4-propoxypentoxy)-1-prop-1-en-2-ylcyclohexane
CID 67096330
1-(3-methylcyclopentyl)propan-1-ol
CID 65400346
2,4-dimethyl-1-propan-2-ylcyclohexane;propane
CID 143365202
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane?
The IUPAC name of (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane (CID 144946376) is (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane.
What is the SMILES notation for (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane?
The canonical SMILES for (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane is C=C(OC1CC(C)CCC1C)[C@H](C)O.CCC.
What is the InChIKey of (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane?
The InChIKey is WWHRNYXBUJYBFW-KAPOTKQRSA-N. The full InChI is InChI=1S/C12H22O2.C3H8/c1-8-5-6-9(2)12(7-8)14-11(4)10(3)13;1-3-2/h8-10,12-13H,4-7H2,1-3H3;3H2,1-2H3/t8?,9?,10-,12?;/m0./s1.
What are the key properties of (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane?
(2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane has a molecular weight of 242.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,5-dimethylcyclohexyl)oxybut-3-en-2-ol;propane is sourced from PubChem (CID 144946376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).