(E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol

C21H34O — CID 139763370

IUPAC(E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol
SMILESCCCCC#CC1C2CCC(C2)C1/C=C/C(O)CCCCC
InChIInChI=1S/C21H34O/c1-3-5-7-9-11-20-17-12-13-18(16-17)21(20)15-14-19(22)10-8-6-4-2/h14-15,17-22H,3-8,10,12-13,16H2,1-2H3/b15-14+
InChIKeyZFDFXDDXJSPTBR-CCEZHUSRSA-N
MW302.50 g/mol
LogP5.34
Rot. Bonds8

About (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol

(E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol (PubChem CID 139763370) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol
PubChem CID139763370
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name(E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol
SMILESCCCCC#CC1C2CCC(C2)C1/C=C/C(O)CCCCC
InChIInChI=1S/C21H34O/c1-3-5-7-9-11-20-17-12-13-18(16-17)21(20)15-14-19(22)10-8-6-4-2/h14-15,17-22H,3-8,10,12-13,16H2,1-2H3/b15-14+
InChIKeyZFDFXDDXJSPTBR-CCEZHUSRSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 55.34
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol with MolForge

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Related Compounds

methyl 2-[3-[(1S,2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-bicyclo[2.2.1]heptanyl]prop-2-ynoxy]acetate
CID 11005078
(1S,3R,4R)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-methylcyclopentane-1,3-diol
CID 129157345
(3aS,4S,5R,6aR)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57184568
(1R,2R,3aS,6aR)-1-[(3S)-3-hydroxyoct-1-enyl]-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
CID 57059927
(2R,3aS,4R,5S,6aR)-4-[(E,3R)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 11886792
dodec-5-en-7-yn-4-ol
CID 71331023
2-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]acetic acid
CID 15518059
(1S,5S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)bicyclo[3.2.0]heptan-6-one
CID 54068951
(3S)-3-[(E)-3-hydroxyoct-1-enyl]cyclopentan-1-one
CID 167022236
(Z)-5-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid
CID 52921877
7-[(6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 168792916
7-[(6S)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
CID 174069804

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol?
The IUPAC name of (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol (CID 139763370) is (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol.
What is the SMILES notation for (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol?
The canonical SMILES for (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol is CCCCC#CC1C2CCC(C2)C1/C=C/C(O)CCCCC.
What is the InChIKey of (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol?
The InChIKey is ZFDFXDDXJSPTBR-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H34O/c1-3-5-7-9-11-20-17-12-13-18(16-17)21(20)15-14-19(22)10-8-6-4-2/h14-15,17-22H,3-8,10,12-13,16H2,1-2H3/b15-14+.
What are the key properties of (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol?
(E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol has a molecular weight of 302.50 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-hex-1-ynyl-2-bicyclo[2.2.1]heptanyl)oct-1-en-3-ol is sourced from PubChem (CID 139763370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).