2,3-didecyl-2-pentoxycyclopent-3-en-1-one

C30H56O2 — CID 174407923

IUPAC2,3-didecyl-2-pentoxycyclopent-3-en-1-one
SMILESCCCCCCCCCCC1=CCC(=O)C1(CCCCCCCCCC)OCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-28-24-25-29(31)30(28,32-27-22-9-6-3)26-21-19-17-15-13-11-8-5-2/h24H,4-23,25-27H2,1-3H3
InChIKeyOWMPQIZCFZXNIR-UHFFFAOYSA-N
MW448.78 g/mol
LogP9.89
Rot. Bonds23

About 2,3-didecyl-2-pentoxycyclopent-3-en-1-one

2,3-didecyl-2-pentoxycyclopent-3-en-1-one (PubChem CID 174407923) has the molecular formula C30H56O2 and a molecular weight of 448.78 g/mol. Its IUPAC name is 2,3-didecyl-2-pentoxycyclopent-3-en-1-one.

Molecular Properties

Compound Name2,3-didecyl-2-pentoxycyclopent-3-en-1-one
PubChem CID174407923
Molecular FormulaC30H56O2
Molecular Weight448.78 g/mol
Exact Mass448.43
IUPAC Name2,3-didecyl-2-pentoxycyclopent-3-en-1-one
SMILESCCCCCCCCCCC1=CCC(=O)C1(CCCCCCCCCC)OCCCCC
InChIInChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-28-24-25-29(31)30(28,32-27-22-9-6-3)26-21-19-17-15-13-11-8-5-2/h24H,4-23,25-27H2,1-3H3
InChIKeyOWMPQIZCFZXNIR-UHFFFAOYSA-N
XLogP9.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.78
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2E)-2-[(7S)-7-(4,8-dimethyl-5-oxonon-7-enyl)-7-methyl-6-oxooxepan-3-ylidene]ethyl] acetate
CID 44379343
3,7-Dimethyl-6-octenyl 3-methyl-2-oxopentadecanoate
CID 12965187
(E)-3,7-Dimethyl-2,6-octadienyl (cyclohexyl)oxoacetate
CID 12965189
(E,6S,14R,23S,27R)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriacont-10-en-3-one
CID 445244
(19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-19,26,30-trien-3-one
CID 172908654
(14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-14,19,26,30-tetraen-3-one
CID 172908658
(10E,14E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,14,19,26,30-pentaen-3-one
CID 172908659
(10E,19E,23S,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,19,26,30-tetraen-3-one
CID 172908660
(10E,19E,23S,26Z)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-10,19,26,30-tetraen-3-one
CID 172908685
(4E,8E,11E,13R,15R)-4,8,12,15-tetramethyl-14-oxabicyclo[11.2.1]hexadeca-4,8,11-triene-15-carbaldehyde
CID 24204792
1-[(1R,6S)-5-methyl-10-oxabicyclo[4.3.1]dec-4-en-1-yl]ethanone
CID 101714982
2-Butyl-1-ethoxycycloprop-2-ene-1-carbaldehyde
CID 18348268

Frequently Asked Questions

What is the IUPAC name of 2,3-didecyl-2-pentoxycyclopent-3-en-1-one?
The IUPAC name of 2,3-didecyl-2-pentoxycyclopent-3-en-1-one (CID 174407923) is 2,3-didecyl-2-pentoxycyclopent-3-en-1-one.
What is the SMILES notation for 2,3-didecyl-2-pentoxycyclopent-3-en-1-one?
The canonical SMILES for 2,3-didecyl-2-pentoxycyclopent-3-en-1-one is CCCCCCCCCCC1=CCC(=O)C1(CCCCCCCCCC)OCCCCC.
What is the InChIKey of 2,3-didecyl-2-pentoxycyclopent-3-en-1-one?
The InChIKey is OWMPQIZCFZXNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O2/c1-4-7-10-12-14-16-18-20-23-28-24-25-29(31)30(28,32-27-22-9-6-3)26-21-19-17-15-13-11-8-5-2/h24H,4-23,25-27H2,1-3H3.
What are the key properties of 2,3-didecyl-2-pentoxycyclopent-3-en-1-one?
2,3-didecyl-2-pentoxycyclopent-3-en-1-one has a molecular weight of 448.78 g/mol, XLogP of 9.89, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-didecyl-2-pentoxycyclopent-3-en-1-one is sourced from PubChem (CID 174407923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).