(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol

C15H28O — CID 174767686

IUPAC(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol
SMILESCCCCC[C@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H28O/c1-5-6-7-9-15(16)11-12-8-10-14(15,4)13(12,2)3/h12,16H,5-11H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyQKHGDGDYECMZSB-SNPRPXQTSA-N
MW224.39 g/mol
LogP4.14
Rot. Bonds4

About (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol

(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol (PubChem CID 174767686) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol
PubChem CID174767686
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Name(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol
SMILESCCCCC[C@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C15H28O/c1-5-6-7-9-15(16)11-12-8-10-14(15,4)13(12,2)3/h12,16H,5-11H2,1-4H3/t12-,14+,15+/m1/s1
InChIKeyQKHGDGDYECMZSB-SNPRPXQTSA-N
XLogP4.14
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Borneol
CID 64685
Isoborneol
CID 6321405
D-Borneol
CID 6552009
Fenchol
CID 15406
Borneol, (-)-
CID 1201518
(+)-Fenchol
CID 6997371
2-Ethyl-1,3,3-trimethylbicyclo(2.2.1)heptan-2-ol
CID 106997
(-)-alpha-Fenchol
CID 439711
2-Methylisoborneol
CID 11062802
2-Bornanol, 2-methyl-
CID 16913
8aH-2,4a-Methanonaphthalen-8a-ol, octahydro-1,1,5,5-tetramethyl-
CID 534931
beta-Fenchyl alcohol
CID 6973643

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol (CID 174767686) is (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol is CCCCC[C@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is QKHGDGDYECMZSB-SNPRPXQTSA-N. The full InChI is InChI=1S/C15H28O/c1-5-6-7-9-15(16)11-12-8-10-14(15,4)13(12,2)3/h12,16H,5-11H2,1-4H3/t12-,14+,15+/m1/s1.
What are the key properties of (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol?
(1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 224.39 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-1,7,7-trimethyl-2-pentylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 174767686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).