(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one

C23H42O3 — CID 11057650

IUPAC(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one
SMILESCCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)C1
InChIInChI=1S/C23H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-21-25-2)19-17-22(24)20-23/h17,19H,3-16,18,20-21H2,1-2H3/t23-/m0/s1
InChIKeyCQHUHSNBDRZJDO-QHCPKHFHSA-N
MW366.59 g/mol
LogP6.75
Rot. Bonds18

About (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one

(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one (PubChem CID 11057650) has the molecular formula C23H42O3 and a molecular weight of 366.59 g/mol. Its IUPAC name is (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one
PubChem CID11057650
Molecular FormulaC23H42O3
Molecular Weight366.59 g/mol
Exact Mass366.31
IUPAC Name(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one
SMILESCCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)C1
InChIInChI=1S/C23H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-21-25-2)19-17-22(24)20-23/h17,19H,3-16,18,20-21H2,1-2H3/t23-/m0/s1
InChIKeyCQHUHSNBDRZJDO-QHCPKHFHSA-N
XLogP6.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S)-2-Hexadecyl-2-methoxymethoxy-5-oxo-cyclopent-3-enecarboxylic acid methyl ester
CID 10071026
4-Methoxy-2,4-dimethyl-5-methylidene-3-octylcyclopent-2-en-1-one
CID 10024222
[(Z)-(2-methoxy-2,4-dimethyl-3-octyl-5-oxocyclopent-3-en-1-ylidene)methyl]mercury
CID 10031071
Methyl 2-hexadecyl-2-(methoxymethoxy)-5-oxocyclopent-3-ene-1-carboxylate
CID 10938803
2-Cyclopenten-1-one, 4-hexadecyl-4-(methoxymethoxy)-
CID 11100656
CID 101767199
CID 101767199
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
CID 177405519
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2R,5R)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
CID 177422053
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
CID 177460703
(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]oxy-6-methylhept-4-en-3-one
CID 177635905

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one?
The IUPAC name of (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one (CID 11057650) is (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one.
What is the SMILES notation for (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one?
The canonical SMILES for (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one is CCCCCCCCCCCCCCCC[C@]1(OCOC)C=CC(=O)C1.
What is the InChIKey of (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one?
The InChIKey is CQHUHSNBDRZJDO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26-21-25-2)19-17-22(24)20-23/h17,19H,3-16,18,20-21H2,1-2H3/t23-/m0/s1.
What are the key properties of (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one?
(4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one has a molecular weight of 366.59 g/mol, XLogP of 6.75, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hexadecyl-4-(methoxymethoxy)cyclopent-2-en-1-one is sourced from PubChem (CID 11057650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).