6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol

C15H18O3 — CID 15496050

IUPAC6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol
SMILESC=CCCC/C=C/Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C15H18O3/c1-2-3-4-5-6-7-8-12-9-14-15(10-13(12)16)18-11-17-14/h2,6-7,9-10,16H,1,3-5,8,11H2/b7-6+
InChIKeyUJANKXRXLZRTGZ-VOTSOKGWSA-N
MW246.31 g/mol
LogP3.58
Rot. Bonds6

About 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol

6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol (PubChem CID 15496050) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol
PubChem CID15496050
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol
SMILESC=CCCC/C=C/Cc1cc2c(cc1O)OCO2
InChIInChI=1S/C15H18O3/c1-2-3-4-5-6-7-8-12-9-14-15(10-13(12)16)18-11-17-14/h2,6-7,9-10,16H,1,3-5,8,11H2/b7-6+
InChIKeyUJANKXRXLZRTGZ-VOTSOKGWSA-N
XLogP3.58
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-(bromomethyl)-1,3-benzodioxol-5-ol
CID 130132308
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
(1E)-1-(1,3-benzodioxol-5-yl)hepta-1,6-dien-3-one
CID 134109702
dodeca-1,6,11-triene
CID 548864
6-[(dimethylamino)methyl]-1,3-benzodioxol-5-ol
CID 12032543
(2E,7E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,7-dien-1-one
CID 71536900
6-iodo-1,3-benzodioxol-5-ol
CID 11173090
6-prop-2-enyl-2,3-dihydro-1-benzofuran-5-ol
CID 14484886
6-[(1-hydroxycyclopropyl)methyl]-1,3-benzodioxol-5-ol
CID 117297255
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
6-benzyl-1,3-benzodioxol-5-ol
CID 14640212
2-hexadec-2-enyl-5-methylbenzene-1,4-diol
CID 67844524

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol (CID 15496050) is 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol is C=CCCC/C=C/Cc1cc2c(cc1O)OCO2.
What is the InChIKey of 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol?
The InChIKey is UJANKXRXLZRTGZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H18O3/c1-2-3-4-5-6-7-8-12-9-14-15(10-13(12)16)18-11-17-14/h2,6-7,9-10,16H,1,3-5,8,11H2/b7-6+.
What are the key properties of 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol?
6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol has a molecular weight of 246.31 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-octa-2,7-dienyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 15496050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).