[4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol

C25H30O3 — CID 173152541

IUPAC[4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol
SMILESCCCCC(O)C=CC=C(C)c1cccc(C=Cc2ccc(C(O)O)cc2)c1
InChIInChI=1S/C25H30O3/c1-3-4-10-24(26)11-5-7-19(2)23-9-6-8-21(18-23)13-12-20-14-16-22(17-15-20)25(27)28/h5-9,11-18,24-28H,3-4,10H2,1-2H3
InChIKeyXGCQUCWWKXSHCQ-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.35
Rot. Bonds9

About [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol

[4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol (PubChem CID 173152541) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol.

Molecular Properties

Compound Name[4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol
PubChem CID173152541
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name[4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol
SMILESCCCCC(O)C=CC=C(C)c1cccc(C=Cc2ccc(C(O)O)cc2)c1
InChIInChI=1S/C25H30O3/c1-3-4-10-24(26)11-5-7-19(2)23-9-6-8-21(18-23)13-12-20-14-16-22(17-15-20)25(27)28/h5-9,11-18,24-28H,3-4,10H2,1-2H3
InChIKeyXGCQUCWWKXSHCQ-UHFFFAOYSA-N
XLogP5.35
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol?
The IUPAC name of [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol (CID 173152541) is [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol.
What is the SMILES notation for [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol?
The canonical SMILES for [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol is CCCCC(O)C=CC=C(C)c1cccc(C=Cc2ccc(C(O)O)cc2)c1.
What is the InChIKey of [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol?
The InChIKey is XGCQUCWWKXSHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-3-4-10-24(26)11-5-7-19(2)23-9-6-8-21(18-23)13-12-20-14-16-22(17-15-20)25(27)28/h5-9,11-18,24-28H,3-4,10H2,1-2H3.
What are the key properties of [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol?
[4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol has a molecular weight of 378.51 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(6-hydroxydeca-2,4-dien-2-yl)phenyl]ethenyl]phenyl]methanediol is sourced from PubChem (CID 173152541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).