1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one

C21H24O2 — CID 173061157

IUPAC1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one
SMILESCCCCCC=CC=CC=CC(=O)C1=CC(O)c2ccccc21
InChIInChI=1S/C21H24O2/c1-2-3-4-5-6-7-8-9-10-15-20(22)19-16-21(23)18-14-12-11-13-17(18)19/h6-16,21,23H,2-5H2,1H3
InChIKeyFWQKYIRVFGDPIR-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.93
Rot. Bonds8

About 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one

1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one (PubChem CID 173061157) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one.

Molecular Properties

Compound Name1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one
PubChem CID173061157
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one
SMILESCCCCCC=CC=CC=CC(=O)C1=CC(O)c2ccccc21
InChIInChI=1S/C21H24O2/c1-2-3-4-5-6-7-8-9-10-15-20(22)19-16-21(23)18-14-12-11-13-17(18)19/h6-16,21,23H,2-5H2,1H3
InChIKeyFWQKYIRVFGDPIR-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyldeca-2,4-dienamide
CID 123964212
(3E,5E,7E)-trideca-3,5,7-trien-2-one
CID 118922947
(2Z)-docosa-2,4,6,8,10,12-hexaenoyl chloride
CID 90343148
tricosa-3,5,7,9,11,13-hexaen-2-one
CID 123320913
(3E,5E,7E)-heptadeca-3,5,7-trien-2-one
CID 167627017
pentadeca-3,5,7-trien-2-one
CID 91106763
(2E,4Z,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoic acid
CID 122651989
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one?
The IUPAC name of 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one (CID 173061157) is 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one.
What is the SMILES notation for 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one?
The canonical SMILES for 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one is CCCCCC=CC=CC=CC(=O)C1=CC(O)c2ccccc21.
What is the InChIKey of 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one?
The InChIKey is FWQKYIRVFGDPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O2/c1-2-3-4-5-6-7-8-9-10-15-20(22)19-16-21(23)18-14-12-11-13-17(18)19/h6-16,21,23H,2-5H2,1H3.
What are the key properties of 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one?
1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one has a molecular weight of 308.42 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3H-inden-1-yl)dodeca-2,4,6-trien-1-one is sourced from PubChem (CID 173061157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).