trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol

C12H22O — CID 178185707

IUPACtrans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol
SMILESC=CC[C@@]1(O)CCCC[C@@H]1CCC
InChIInChI=1S/C12H22O/c1-3-7-11-8-5-6-10-12(11,13)9-4-2/h4,11,13H,2-3,5-10H2,1H3/t11-,12+/m0/s1
InChIKeyCYURGDDKKVUBIP-NWDGAFQWSA-N
MW182.31 g/mol
LogP3.28
Rot. Bonds4

About trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol

trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol (PubChem CID 178185707) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol
PubChem CID178185707
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Nametrans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol
SMILESC=CC[C@@]1(O)CCCC[C@@H]1CCC
InChIInChI=1S/C12H22O/c1-3-7-11-8-5-6-10-12(11,13)9-4-2/h4,11,13H,2-3,5-10H2,1H3/t11-,12+/m0/s1
InChIKeyCYURGDDKKVUBIP-NWDGAFQWSA-N
XLogP3.28
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-prop-2-enyl-2-propylcyclohexan-1-ol?
The IUPAC name of trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol (CID 178185707) is trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol.
What is the SMILES notation for trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol?
The canonical SMILES for trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol is C=CC[C@@]1(O)CCCC[C@@H]1CCC.
What is the InChIKey of trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol?
The InChIKey is CYURGDDKKVUBIP-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H22O/c1-3-7-11-8-5-6-10-12(11,13)9-4-2/h4,11,13H,2-3,5-10H2,1H3/t11-,12+/m0/s1.
What are the key properties of trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol?
trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol has a molecular weight of 182.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-prop-2-enyl-2-propylcyclohexan-1-ol is sourced from PubChem (CID 178185707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).