1-(3,5-dihydroxyphenyl)tricos-3-en-2-one

C29H48O3 — CID 141126026

IUPAC1-(3,5-dihydroxyphenyl)tricos-3-en-2-one
SMILESCCCCCCCCCCCCCCCCCCCC=CC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h20-21,23-25,31-32H,2-19,22H2,1H3
InChIKeyHHDSVBCEWZAUCQ-UHFFFAOYSA-N
MW444.70 g/mol
LogP8.81
Rot. Bonds21

About 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one

1-(3,5-dihydroxyphenyl)tricos-3-en-2-one (PubChem CID 141126026) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one.

Molecular Properties

Compound Name1-(3,5-dihydroxyphenyl)tricos-3-en-2-one
PubChem CID141126026
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name1-(3,5-dihydroxyphenyl)tricos-3-en-2-one
SMILESCCCCCCCCCCCCCCCCCCCC=CC(=O)Cc1cc(O)cc(O)c1
InChIInChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h20-21,23-25,31-32H,2-19,22H2,1H3
InChIKeyHHDSVBCEWZAUCQ-UHFFFAOYSA-N
XLogP8.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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5-[(E)-heptadec-2-enyl]benzene-1,3-diol
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5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-pentadeca-2,8-dienylbenzene-1,3-diol
CID 75111208
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
(E)-henicos-9-en-11-one
CID 6366356
henicos-9-en-11-one
CID 3023243
(Z)-hexadec-9-en-8-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one?
The IUPAC name of 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one (CID 141126026) is 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one.
What is the SMILES notation for 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one?
The canonical SMILES for 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one is CCCCCCCCCCCCCCCCCCCC=CC(=O)Cc1cc(O)cc(O)c1.
What is the InChIKey of 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one?
The InChIKey is HHDSVBCEWZAUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(30)22-26-23-28(31)25-29(32)24-26/h20-21,23-25,31-32H,2-19,22H2,1H3.
What are the key properties of 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one?
1-(3,5-dihydroxyphenyl)tricos-3-en-2-one has a molecular weight of 444.70 g/mol, XLogP of 8.81, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dihydroxyphenyl)tricos-3-en-2-one is sourced from PubChem (CID 141126026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).