5-dodecyl-2-prop-1-ynoxyindene-1,3-dione

C24H32O3 — CID 139642925

IUPAC5-dodecyl-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2ccc(CCCCCCCCCCCC)cc2C1=O
InChIInChI=1S/C24H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(18-19)23(26)24(22(20)25)27-17-4-2/h15-16,18,24H,3,5-14H2,1-2H3
InChIKeyMMWCUMNQCMXIOO-UHFFFAOYSA-N
MW368.52 g/mol
LogP5.89
Rot. Bonds12

About 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione

5-dodecyl-2-prop-1-ynoxyindene-1,3-dione (PubChem CID 139642925) has the molecular formula C24H32O3 and a molecular weight of 368.52 g/mol. Its IUPAC name is 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione.

Molecular Properties

Compound Name5-dodecyl-2-prop-1-ynoxyindene-1,3-dione
PubChem CID139642925
Molecular FormulaC24H32O3
Molecular Weight368.52 g/mol
Exact Mass368.24
IUPAC Name5-dodecyl-2-prop-1-ynoxyindene-1,3-dione
SMILESCC#COC1C(=O)c2ccc(CCCCCCCCCCCC)cc2C1=O
InChIInChI=1S/C24H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(18-19)23(26)24(22(20)25)27-17-4-2/h15-16,18,24H,3,5-14H2,1-2H3
InChIKeyMMWCUMNQCMXIOO-UHFFFAOYSA-N
XLogP5.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-butyl-1,3-dioxoinden-2-yl) acetate
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1-ethyl-4-octacosylbenzene
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2-ethyl-4-heptylphenol
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Frequently Asked Questions

What is the IUPAC name of 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione?
The IUPAC name of 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione (CID 139642925) is 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione.
What is the SMILES notation for 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione?
The canonical SMILES for 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione is CC#COC1C(=O)c2ccc(CCCCCCCCCCCC)cc2C1=O.
What is the InChIKey of 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione?
The InChIKey is MMWCUMNQCMXIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3/c1-3-5-6-7-8-9-10-11-12-13-14-19-15-16-20-21(18-19)23(26)24(22(20)25)27-17-4-2/h15-16,18,24H,3,5-14H2,1-2H3.
What are the key properties of 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione?
5-dodecyl-2-prop-1-ynoxyindene-1,3-dione has a molecular weight of 368.52 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecyl-2-prop-1-ynoxyindene-1,3-dione is sourced from PubChem (CID 139642925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).