trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol

C22H40O2 — CID 162181911

IUPACtrans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol
SMILESC=CCCC[C@@H]1CCC[C@@]1(C)O.C=CCCC[C@H]1CCC[C@]1(C)O
InChIInChI=1S/2C11H20O/c2*1-3-4-5-7-10-8-6-9-11(10,2)12/h2*3,10,12H,1,4-9H2,2H3/t2*10-,11-/m10/s1
InChIKeyZPDHJAAHBMTRLF-CDDKSXPSSA-N
MW336.56 g/mol
LogP5.79
Rot. Bonds8

About trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol

trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol (PubChem CID 162181911) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol
PubChem CID162181911
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Nametrans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol
SMILESC=CCCC[C@@H]1CCC[C@@]1(C)O.C=CCCC[C@H]1CCC[C@]1(C)O
InChIInChI=1S/2C11H20O/c2*1-3-4-5-7-10-8-6-9-11(10,2)12/h2*3,10,12H,1,4-9H2,2H3/t2*10-,11-/m10/s1
InChIKeyZPDHJAAHBMTRLF-CDDKSXPSSA-N
XLogP5.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol?
The IUPAC name of trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol (CID 162181911) is trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol.
What is the SMILES notation for trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol?
The canonical SMILES for trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol is C=CCCC[C@@H]1CCC[C@@]1(C)O.C=CCCC[C@H]1CCC[C@]1(C)O.
What is the InChIKey of trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol?
The InChIKey is ZPDHJAAHBMTRLF-CDDKSXPSSA-N. The full InChI is InChI=1S/2C11H20O/c2*1-3-4-5-7-10-8-6-9-11(10,2)12/h2*3,10,12H,1,4-9H2,2H3/t2*10-,11-/m10/s1.
What are the key properties of trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol?
trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol has a molecular weight of 336.56 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopentan-1-ol;trans-(1S,2S)-1-methyl-2-pent-4-enylcyclopentan-1-ol is sourced from PubChem (CID 162181911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).