(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol

C16H26O2 — CID 10634454

IUPAC(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol
SMILESCCCCCCCCC1=C[C@@H]2C=C[C@H]1C(O)C2O
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14(12)16(18)15(13)17/h9-11,13-18H,2-8H2,1H3/t13-,14+,15?,16?/m0/s1
InChIKeyCQYPZMMVWSDINA-QRNKSROTSA-N
MW250.38 g/mol
LogP3.20
Rot. Bonds7

About (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol

(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol (PubChem CID 10634454) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol.

Molecular Properties

Compound Name(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol
PubChem CID10634454
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol
SMILESCCCCCCCCC1=C[C@@H]2C=C[C@H]1C(O)C2O
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14(12)16(18)15(13)17/h9-11,13-18H,2-8H2,1H3/t13-,14+,15?,16?/m0/s1
InChIKeyCQYPZMMVWSDINA-QRNKSROTSA-N
XLogP3.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.20
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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Related Compounds

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CID 22621674
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CID 101071845
(1R,2S,3R,6S,7S)-4-nonyltricyclo[5.2.1.02,6]deca-4,8-dien-3-ol
CID 51015582
2-nonylbicyclo[2.2.1]hepta-2,5-diene
CID 54345290
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CID 141122271
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CID 15001736
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CID 101205202
3-decyl-5,5-dimethylcyclohex-2-en-1-ol
CID 65177036
1,5-dioctylcyclopenta-1,3-diene
CID 173106521
2,3-dihexyl-6,7-diiodobiphenylene
CID 176885795
2-butyl-6-octylaniline
CID 154074002
4,5-didecylbenzene-1,2-diol
CID 15667809

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol?
The IUPAC name of (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol (CID 10634454) is (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol.
What is the SMILES notation for (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol?
The canonical SMILES for (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol is CCCCCCCCC1=C[C@@H]2C=C[C@H]1C(O)C2O.
What is the InChIKey of (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol?
The InChIKey is CQYPZMMVWSDINA-QRNKSROTSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-12-11-13-9-10-14(12)16(18)15(13)17/h9-11,13-18H,2-8H2,1H3/t13-,14+,15?,16?/m0/s1.
What are the key properties of (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol?
(1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol has a molecular weight of 250.38 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-5-octylbicyclo[2.2.2]octa-5,7-diene-2,3-diol is sourced from PubChem (CID 10634454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).