(4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one

C18H30O4 — CID 11197678

IUPAC(4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one
SMILESCCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@H]1O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-14,16,20,22H,2-12H2,1H3/t16-,18+/m1/s1
InChIKeyTYFBKCNLJSYFSS-AEFFLSMTSA-N
MW310.43 g/mol
LogP3.10
Rot. Bonds12

About (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one

(4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one (PubChem CID 11197678) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one
PubChem CID11197678
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name(4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one
SMILESCCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@H]1O
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-14,16,20,22H,2-12H2,1H3/t16-,18+/m1/s1
InChIKeyTYFBKCNLJSYFSS-AEFFLSMTSA-N
XLogP3.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one?
The IUPAC name of (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one (CID 11197678) is (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one.
What is the SMILES notation for (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one?
The canonical SMILES for (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one is CCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@H]1O.
What is the InChIKey of (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one?
The InChIKey is TYFBKCNLJSYFSS-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)18(22)16(20)13-14-17(18)21/h13-14,16,20,22H,2-12H2,1H3/t16-,18+/m1/s1.
What are the key properties of (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one?
(4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one has a molecular weight of 310.43 g/mol, XLogP of 3.10, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4,5-dihydroxy-5-tridecanoylcyclopent-2-en-1-one is sourced from PubChem (CID 11197678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).