(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol

C11H18O — CID 131877927

IUPAC(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol
SMILESCCCCC1(O)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H18O/c1-2-3-8-11(12)9-4-5-10(11)7-6-9/h4-5,9-10,12H,2-3,6-8H2,1H3/t9-,10+,11?
InChIKeyGDKAQEWCQQFVJL-ZACCUICWSA-N
MW166.26 g/mol
LogP2.50
Rot. Bonds3

About (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol

(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol (PubChem CID 131877927) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol.

Molecular Properties

Compound Name(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol
PubChem CID131877927
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol
SMILESCCCCC1(O)[C@@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H18O/c1-2-3-8-11(12)9-4-5-10(11)7-6-9/h4-5,9-10,12H,2-3,6-8H2,1H3/t9-,10+,11?
InChIKeyGDKAQEWCQQFVJL-ZACCUICWSA-N
XLogP2.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-heptylbicyclo[4.1.0]heptan-7-ol
CID 79331994
1,1-dibutyl-4-methylcyclohexane
CID 147112544
10-butyl-10-hydroxytricyclo[4.2.1.12,5]deca-3,7-dien-9-one
CID 570790
4,4-dibutylcyclohexan-1-ol
CID 154113333
5,5-dibutylbicyclo[2.2.1]hept-2-ene
CID 21426205
(2-butyl-2-bicyclo[2.2.1]hept-5-enyl)methanol
CID 139996139
4-methyl-1-pentylcyclohexan-1-ol
CID 65147316
2-octyladamantan-2-ol
CID 22603447
1-butyl-4,4-difluorocyclohex-2-en-1-ol
CID 165497636
1-butyl-4-methylcyclohexane-1-carboxylic acid
CID 65395323
2-butylbicyclo[2.2.1]hept-5-ene-2-carbonitrile
CID 12555033
2-butyl-2-ethylcyclohexane-1,3-diol
CID 175397332

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol?
The IUPAC name of (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol (CID 131877927) is (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol.
What is the SMILES notation for (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol?
The canonical SMILES for (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol is CCCCC1(O)[C@@H]2C=C[C@H]1CC2.
What is the InChIKey of (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol?
The InChIKey is GDKAQEWCQQFVJL-ZACCUICWSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-8-11(12)9-4-5-10(11)7-6-9/h4-5,9-10,12H,2-3,6-8H2,1H3/t9-,10+,11?.
What are the key properties of (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol?
(1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol has a molecular weight of 166.26 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7-butylbicyclo[2.2.1]hept-2-en-7-ol is sourced from PubChem (CID 131877927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).