trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol

C10H18O2 — CID 67717737

IUPACtrans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol
SMILESC=C(C)[C@@]1(O)CCCC[C@]1(C)O
InChIInChI=1S/C10H18O2/c1-8(2)10(12)7-5-4-6-9(10,3)11/h11-12H,1,4-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyOIAFFVLIQHXNFU-UWVGGRQHSA-N
MW170.25 g/mol
LogP1.62
Rot. Bonds1

About trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol

trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol (PubChem CID 67717737) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol.

Molecular Properties

Compound Nametrans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol
PubChem CID67717737
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Nametrans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol
SMILESC=C(C)[C@@]1(O)CCCC[C@]1(C)O
InChIInChI=1S/C10H18O2/c1-8(2)10(12)7-5-4-6-9(10,3)11/h11-12H,1,4-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyOIAFFVLIQHXNFU-UWVGGRQHSA-N
XLogP1.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.62
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-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol?
The IUPAC name of trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol (CID 67717737) is trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol.
What is the SMILES notation for trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol?
The canonical SMILES for trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol is C=C(C)[C@@]1(O)CCCC[C@]1(C)O.
What is the InChIKey of trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol?
The InChIKey is OIAFFVLIQHXNFU-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)10(12)7-5-4-6-9(10,3)11/h11-12H,1,4-7H2,2-3H3/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol?
trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol has a molecular weight of 170.25 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-methyl-2-prop-1-en-2-ylcyclohexane-1,2-diol is sourced from PubChem (CID 67717737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).