(4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

C14H24O3 — CID 163124538

IUPAC(4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1COC
InChIInChI=1S/C14H24O3/c1-5-6-7-8-14(16)11(3)10(2)13(15)12(14)9-17-4/h12,16H,5-9H2,1-4H3/t12-,14-/m1/s1
InChIKeyCTUIHSUUROVKIG-TZMCWYRMSA-N
MW240.34 g/mol
LogP2.48
Rot. Bonds6

About (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one

(4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (PubChem CID 163124538) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.

Molecular Properties

Compound Name(4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
PubChem CID163124538
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
SMILESCCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1COC
InChIInChI=1S/C14H24O3/c1-5-6-7-8-14(16)11(3)10(2)13(15)12(14)9-17-4/h12,16H,5-9H2,1-4H3/t12-,14-/m1/s1
InChIKeyCTUIHSUUROVKIG-TZMCWYRMSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-hydroxy-2,3-dimethyl-5-methylidene-4-pentylcyclopent-2-en-1-one
CID 155549594
(5R,8R,8aS)-8a-hydroxy-5-isopropenyl-3,8-dimethyl-1,4,5,6,7,8-hexahydroazulen-2-one
CID 44566710
(4S,5S)-4-hydroxy-5-(hydroxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 132520339
ethyl 3-[(1S,5S)-5-butyl-1-hydroxy-2,3-dimethyl-4-oxocyclopent-2-en-1-yl]propanoate
CID 155542536
(4S,5S)-5-(ethoxymethyl)-4-hydroxy-2,3-dimethyl-4-pentylcyclopent-2-en-1-one
CID 155558868
(3aS,5R,8R,8aS)-3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one
CID 44604951
1beta-Hydroxytorilolone
CID 45102166
Phomotenone
CID 52953427
Similin A
CID 139586351
Similin C
CID 139590915
Irlactin F
CID 146684316
(3aS,5R,8S,8aS)-3a-hydroxy-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydroazulen-1-one
CID 162872429

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The IUPAC name of (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one (CID 163124538) is (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one.
What is the SMILES notation for (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The canonical SMILES for (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1COC.
What is the InChIKey of (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
The InChIKey is CTUIHSUUROVKIG-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H24O3/c1-5-6-7-8-14(16)11(3)10(2)13(15)12(14)9-17-4/h12,16H,5-9H2,1-4H3/t12-,14-/m1/s1.
What are the key properties of (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one?
(4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one has a molecular weight of 240.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-hydroxy-5-(methoxymethyl)-2,3-dimethyl-4-pentylcyclopent-2-en-1-one is sourced from PubChem (CID 163124538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).