(4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one

C16H28O3 — CID 71507137

IUPAC(4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one
SMILESCCCCCC[C@H](O)[C@@]1(O)CC(=O)C(CC)=C1CC
InChIInChI=1S/C16H28O3/c1-4-7-8-9-10-15(18)16(19)11-14(17)12(5-2)13(16)6-3/h15,18-19H,4-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyOJHVPQVNKTZBQH-JKSUJKDBSA-N
MW268.40 g/mol
LogP3.14
Rot. Bonds8

About (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one

(4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one (PubChem CID 71507137) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name(4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one
PubChem CID71507137
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one
SMILESCCCCCC[C@H](O)[C@@]1(O)CC(=O)C(CC)=C1CC
InChIInChI=1S/C16H28O3/c1-4-7-8-9-10-15(18)16(19)11-14(17)12(5-2)13(16)6-3/h15,18-19H,4-11H2,1-3H3/t15-,16+/m0/s1
InChIKeyOJHVPQVNKTZBQH-JKSUJKDBSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(1R)-1-methyl-2-methylidenecyclopropyl]heptan-1-ol
CID 11041373
1-(1-hydroxydodecyl)cyclohexan-1-ol
CID 23056048
2-hydroxy-2-(1-hydroxypentyl)-1,3-dioxolane-4,5-dione
CID 156716160
1-(1-hydroxytridecyl)cyclohexan-1-ol
CID 103451628
1-[1-[1-(1-hydroxyundecyl)cyclopropyl]oxycyclopropyl]undecan-1-ol
CID 66961510
octacosyl 2-hydroxyoctadecanoate
CID 152554946
octadecyl 2-hydroxydocosanoate
CID 22753830
(3R)-2-(1-hydroxytridecyl)cyclopent-4-ene-1,2,3-triol
CID 11347569
(1R,4R,5R)-1-(1-hydroxydodecyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 101040022
1-(1-methylcyclopentyl)nonan-1-ol
CID 115784043
1-(1-methylcyclopentyl)heptan-1-ol
CID 115783527
(5R)-5-[(1S)-1-hydroxypentadecyl]oxolan-2-one
CID 139039707

Frequently Asked Questions

What is the IUPAC name of (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one?
The IUPAC name of (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one (CID 71507137) is (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one.
What is the SMILES notation for (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one?
The canonical SMILES for (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one is CCCCCC[C@H](O)[C@@]1(O)CC(=O)C(CC)=C1CC.
What is the InChIKey of (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one?
The InChIKey is OJHVPQVNKTZBQH-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H28O3/c1-4-7-8-9-10-15(18)16(19)11-14(17)12(5-2)13(16)6-3/h15,18-19H,4-11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one?
(4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one has a molecular weight of 268.40 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,3-diethyl-4-hydroxy-4-[(1S)-1-hydroxyheptyl]cyclopent-2-en-1-one is sourced from PubChem (CID 71507137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).