(2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol

C12H20O — CID 129014255

IUPAC(2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol
SMILESC=CCCCC[C@@H]1C2C[C@H]2C[C@@H]1O
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-10-11-7-9(11)8-12(10)13/h2,9-13H,1,3-8H2/t9-,10+,11?,12-/m0/s1
InChIKeyYCDFZMRLJPTYHQ-MBYGNEARSA-N
MW180.29 g/mol
LogP2.75
Rot. Bonds5

About (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol

(2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol (PubChem CID 129014255) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol
PubChem CID129014255
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol
SMILESC=CCCCC[C@@H]1C2C[C@H]2C[C@@H]1O
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-10-11-7-9(11)8-12(10)13/h2,9-13H,1,3-8H2/t9-,10+,11?,12-/m0/s1
InChIKeyYCDFZMRLJPTYHQ-MBYGNEARSA-N
XLogP2.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol?
The IUPAC name of (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol (CID 129014255) is (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol.
What is the SMILES notation for (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol?
The canonical SMILES for (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol is C=CCCCC[C@@H]1C2C[C@H]2C[C@@H]1O.
What is the InChIKey of (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol?
The InChIKey is YCDFZMRLJPTYHQ-MBYGNEARSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-5-6-10-11-7-9(11)8-12(10)13/h2,9-13H,1,3-8H2/t9-,10+,11?,12-/m0/s1.
What are the key properties of (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol?
(2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol has a molecular weight of 180.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-2-hex-5-enylbicyclo[3.1.0]hexan-3-ol is sourced from PubChem (CID 129014255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).