2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol

C16H28O — CID 89370691

IUPAC2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol
SMILESC=C(CC(CC)CO)[C@H]1C[C@@H]2C[C@]2(C)C1(C)C
InChIInChI=1S/C16H28O/c1-6-12(10-17)7-11(2)14-8-13-9-16(13,5)15(14,3)4/h12-14,17H,2,6-10H2,1,3-5H3/t12?,13-,14-,16+/m1/s1
InChIKeyMBRDWTRHYLEJOW-PIZNPHIKSA-N
MW236.40 g/mol
LogP4.02
Rot. Bonds5

About 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol

2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol (PubChem CID 89370691) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol.

Molecular Properties

Compound Name2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol
PubChem CID89370691
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol
SMILESC=C(CC(CC)CO)[C@H]1C[C@@H]2C[C@]2(C)C1(C)C
InChIInChI=1S/C16H28O/c1-6-12(10-17)7-11(2)14-8-13-9-16(13,5)15(14,3)4/h12-14,17H,2,6-10H2,1,3-5H3/t12?,13-,14-,16+/m1/s1
InChIKeyMBRDWTRHYLEJOW-PIZNPHIKSA-N
XLogP4.02
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.02
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 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol?
The IUPAC name of 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol (CID 89370691) is 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol.
What is the SMILES notation for 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol?
The canonical SMILES for 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol is C=C(CC(CC)CO)[C@H]1C[C@@H]2C[C@]2(C)C1(C)C.
What is the InChIKey of 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol?
The InChIKey is MBRDWTRHYLEJOW-PIZNPHIKSA-N. The full InChI is InChI=1S/C16H28O/c1-6-12(10-17)7-11(2)14-8-13-9-16(13,5)15(14,3)4/h12-14,17H,2,6-10H2,1,3-5H3/t12?,13-,14-,16+/m1/s1.
What are the key properties of 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol?
2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol has a molecular weight of 236.40 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(1S,3R,5R)-1,2,2-trimethyl-3-bicyclo[3.1.0]hexanyl]pent-4-en-1-ol is sourced from PubChem (CID 89370691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).