5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol

C13H24O3 — CID 54085019

IUPAC5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol
SMILESCCC(O)C=CC1C(C)(O)CC(O)C1(C)C
InChIInChI=1S/C13H24O3/c1-5-9(14)6-7-10-12(2,3)11(15)8-13(10,4)16/h6-7,9-11,14-16H,5,8H2,1-4H3
InChIKeyMPVMEKJVERHZRY-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.47
Rot. Bonds3

About 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol

5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol (PubChem CID 54085019) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol.

Molecular Properties

Compound Name5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol
PubChem CID54085019
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol
SMILESCCC(O)C=CC1C(C)(O)CC(O)C1(C)C
InChIInChI=1S/C13H24O3/c1-5-9(14)6-7-10-12(2,3)11(15)8-13(10,4)16/h6-7,9-11,14-16H,5,8H2,1-4H3
InChIKeyMPVMEKJVERHZRY-UHFFFAOYSA-N
XLogP1.47
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol?
The IUPAC name of 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol (CID 54085019) is 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol.
What is the SMILES notation for 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol?
The canonical SMILES for 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol is CCC(O)C=CC1C(C)(O)CC(O)C1(C)C.
What is the InChIKey of 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol?
The InChIKey is MPVMEKJVERHZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-9(14)6-7-10-12(2,3)11(15)8-13(10,4)16/h6-7,9-11,14-16H,5,8H2,1-4H3.
What are the key properties of 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol?
5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol has a molecular weight of 228.33 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxypent-1-enyl)-1,4,4-trimethylcyclopentane-1,3-diol is sourced from PubChem (CID 54085019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).