(4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one

C17H30O4 — CID 156580694

IUPAC(4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one
SMILESCCCCCCCCCC[C@@]1(O)C(=O)C=C(OC)[C@@H]1CO
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-17(20)14(13-18)15(21-2)12-16(17)19/h12,14,18,20H,3-11,13H2,1-2H3/t14-,17-/m0/s1
InChIKeyMZACQKHHYNDICZ-YOEHRIQHSA-N
MW298.42 g/mol
LogP2.97
Rot. Bonds11

About (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one

(4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one (PubChem CID 156580694) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one
PubChem CID156580694
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one
SMILESCCCCCCCCCC[C@@]1(O)C(=O)C=C(OC)[C@@H]1CO
InChIInChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-17(20)14(13-18)15(21-2)12-16(17)19/h12,14,18,20H,3-11,13H2,1-2H3/t14-,17-/m0/s1
InChIKeyMZACQKHHYNDICZ-YOEHRIQHSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
The IUPAC name of (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one (CID 156580694) is (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one.
What is the SMILES notation for (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
The canonical SMILES for (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one is CCCCCCCCCC[C@@]1(O)C(=O)C=C(OC)[C@@H]1CO.
What is the InChIKey of (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
The InChIKey is MZACQKHHYNDICZ-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H30O4/c1-3-4-5-6-7-8-9-10-11-17(20)14(13-18)15(21-2)12-16(17)19/h12,14,18,20H,3-11,13H2,1-2H3/t14-,17-/m0/s1.
What are the key properties of (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one?
(4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one has a molecular weight of 298.42 g/mol, XLogP of 2.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-decyl-5-hydroxy-4-(hydroxymethyl)-3-methoxycyclopent-2-en-1-one is sourced from PubChem (CID 156580694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).