CID 156648718

C23H29B5O2 — CID 156648718

IUPAC—
SMILES[B]C([B])=C(C)C1CCC(C([B])([B])[B])=CC1c1c(O)cc(CCCCCCC)cc1O
InChIInChI=1S/C23H29B5O2/c1-3-4-5-6-7-8-15-11-19(29)21(20(30)12-15)18-13-16(23(26,27)28)9-10-17(18)14(2)22(24)25/h11-13,17-18,29-30H,3-10H2,1-2H3
InChIKeyOXLXRWGQYBQXGW-UHFFFAOYSA-N
MW391.54 g/mol
LogP4.18
Rot. Bonds9

About CID 156648718

CID 156648718 (PubChem CID 156648718) has the molecular formula C23H29B5O2 and a molecular weight of 391.54 g/mol.

Molecular Properties

Compound NameCID 156648718
PubChem CID156648718
Molecular FormulaC23H29B5O2
Molecular Weight391.54 g/mol
Exact Mass392.26
IUPAC Name—
SMILES[B]C([B])=C(C)C1CCC(C([B])([B])[B])=CC1c1c(O)cc(CCCCCCC)cc1O
InChIInChI=1S/C23H29B5O2/c1-3-4-5-6-7-8-15-11-19(29)21(20(30)12-15)18-13-16(23(26,27)28)9-10-17(18)14(2)22(24)25/h11-13,17-18,29-30H,3-10H2,1-2H3
InChIKeyOXLXRWGQYBQXGW-UHFFFAOYSA-N
XLogP4.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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2-[(1R,6R)-3-(fluoromethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
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CID 174042717
CID 174042717
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
2-[(1S,6S)-6-(1,1,1,3,3,3-hexadeuterio-2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 166058573
2-[(6S)-6-(2-hydroxypropan-2-yl)-3-(trideuteriomethyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
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2-[(1R)-2-(2,6-dihydroxy-4-pentylphenyl)-4-methylcyclohex-3-en-1-yl]prop-2-enal
CID 146666345
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
5-(4-hydroxybutyl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 155321288
5-(3,3-dideuteriopentyl)-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)benzene-1,3-diol
CID 166567777
2-[(1S,6S)-3-methyl-6-(2-methylprop-2-enyl)cyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
CID 138509278
3-(hydroxymethoxy)-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenol
CID 165154320

Frequently Asked Questions

What is the IUPAC name of CID 156648718?
The IUPAC name of CID 156648718 (CID 156648718) is not available.
What is the SMILES notation for CID 156648718?
The canonical SMILES for CID 156648718 is [B]C([B])=C(C)C1CCC(C([B])([B])[B])=CC1c1c(O)cc(CCCCCCC)cc1O.
What is the InChIKey of CID 156648718?
The InChIKey is OXLXRWGQYBQXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29B5O2/c1-3-4-5-6-7-8-15-11-19(29)21(20(30)12-15)18-13-16(23(26,27)28)9-10-17(18)14(2)22(24)25/h11-13,17-18,29-30H,3-10H2,1-2H3.
What are the key properties of CID 156648718?
CID 156648718 has a molecular weight of 391.54 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156648718 is sourced from PubChem (CID 156648718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).