CID 174042717

C21H26B4O3 — CID 174042717

IUPAC—
SMILES[B]C([B])(O)C1=CC(c2c(O)cc(CCCCC)cc2O)C(C(=C)C)CC1([B])[B]
InChIInChI=1S/C21H26B4O3/c1-4-5-6-7-13-8-16(26)19(17(27)9-13)14-10-18(21(24,25)28)20(22,23)11-15(14)12(2)3/h8-10,14-15,26-28H,2,4-7,11H2,1,3H3
InChIKeyIVDHHJKLITYANX-UHFFFAOYSA-N
MW369.68 g/mol
LogP2.87
Rot. Bonds7

About CID 174042717

CID 174042717 (PubChem CID 174042717) has the molecular formula C21H26B4O3 and a molecular weight of 369.68 g/mol.

Molecular Properties

Compound NameCID 174042717
PubChem CID174042717
Molecular FormulaC21H26B4O3
Molecular Weight369.68 g/mol
Exact Mass370.23
IUPAC Name—
SMILES[B]C([B])(O)C1=CC(c2c(O)cc(CCCCC)cc2O)C(C(=C)C)CC1([B])[B]
InChIInChI=1S/C21H26B4O3/c1-4-5-6-7-13-8-16(26)19(17(27)9-13)14-10-18(21(24,25)28)20(22,23)11-15(14)12(2)3/h8-10,14-15,26-28H,2,4-7,11H2,1,3H3
InChIKeyIVDHHJKLITYANX-UHFFFAOYSA-N
XLogP2.87
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.68
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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5-heptyl-2-[(1S,6S)-6-prop-1-en-2-yl-3-(trideuteriomethyl)cyclohex-2-en-1-yl]benzene-1,3-diol
CID 156775256
CID 156648718
CID 156648718
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
5-pentyl-2-(4,6,6-trimethyl-2-bicyclo[3.1.1]hept-3-enyl)benzene-1,3-diol
CID 628748
methane;2-(5-methyl-2-prop-1-en-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 162009932
2-[(6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;2-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;molecular hydrogen
CID 158177176
2-[(6S)-3-ethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]-5-pentylbenzene-1,3-diol
CID 153343142
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol;2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol;tritiomethane
CID 158664241
2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
CID 146666345
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
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Frequently Asked Questions

What is the IUPAC name of CID 174042717?
The IUPAC name of CID 174042717 (CID 174042717) is not available.
What is the SMILES notation for CID 174042717?
The canonical SMILES for CID 174042717 is [B]C([B])(O)C1=CC(c2c(O)cc(CCCCC)cc2O)C(C(=C)C)CC1([B])[B].
What is the InChIKey of CID 174042717?
The InChIKey is IVDHHJKLITYANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26B4O3/c1-4-5-6-7-13-8-16(26)19(17(27)9-13)14-10-18(21(24,25)28)20(22,23)11-15(14)12(2)3/h8-10,14-15,26-28H,2,4-7,11H2,1,3H3.
What are the key properties of CID 174042717?
CID 174042717 has a molecular weight of 369.68 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174042717 is sourced from PubChem (CID 174042717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).