trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one

C13H22O2 — CID 11252811

IUPACtrans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C/[C@H]1CCCC(=O)[C@@H]1CCCCO
InChIInChI=1S/C13H22O2/c1-2-6-11-7-5-9-13(15)12(11)8-3-4-10-14/h2,6,11-12,14H,3-5,7-10H2,1H3/b6-2+/t11-,12+/m0/s1
InChIKeyOVAYBUQFSSJNCU-KAKUWJJRSA-N
MW210.32 g/mol
LogP2.71
Rot. Bonds5

About trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one

trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one (PubChem CID 11252811) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one
PubChem CID11252811
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametrans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one
SMILESC/C=C/[C@H]1CCCC(=O)[C@@H]1CCCCO
InChIInChI=1S/C13H22O2/c1-2-6-11-7-5-9-13(15)12(11)8-3-4-10-14/h2,6,11-12,14H,3-5,7-10H2,1H3/b6-2+/t11-,12+/m0/s1
InChIKeyOVAYBUQFSSJNCU-KAKUWJJRSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

trans-(2R,3R)-2-[(Z)-4-hydroxybut-2-enyl]-3-[(E)-prop-1-enyl]cyclopentan-1-one
CID 102302214
2-(3-hydroxypropyl)-3-methylcyclopentan-1-one
CID 130036338
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxyoct-1-enyl)cyclopentan-1-one
CID 57017679
trans-(2R,3R)-3-(4-hydroxynona-1,5-dienyl)-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 57073472
(2R,3R,4R)-4-hydroxy-2-(7-hydroxyheptyl)-3-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 22806598
trans-(2R,3R)-2-(7,8-dihydroxyoctyl)-3-(4-hydroxy-5-methylideneoct-1-enyl)cyclopentan-1-one
CID 56975673
(2R,3R,4R)-3-[(E,3S)-3-(3-bicyclo[3.2.0]heptanyl)-3-hydroxyprop-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 70626088
ethyl 2-ethyl-3-hydroxy-2-(3-hydroxypropoxy)-7-[(1R,2R)-2-octa-1,5-dienyl-5-oxocyclopentyl]heptanoate
CID 57140559
9-[(1R)-2-[(E,3R)-3-(1-butylcyclobutyl)-3-hydroxyprop-1-enyl]-5-oxocyclopentyl]nonanoic acid
CID 90673488
2-hydroxy-2-[4-[(1R,2R)-2-oct-1-enyl-5-oxocyclopentyl]butoxy]acetic acid
CID 54120122
7-[2-[2-(4-methylphenyl)ethenyl]-5-oxocyclopentyl]heptanoic acid
CID 70007525
3-(bromomethyl)-2-butylcyclohexan-1-one
CID 10911853

Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The IUPAC name of trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one (CID 11252811) is trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The canonical SMILES for trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one is C/C=C/[C@H]1CCCC(=O)[C@@H]1CCCCO.
What is the InChIKey of trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
The InChIKey is OVAYBUQFSSJNCU-KAKUWJJRSA-N. The full InChI is InChI=1S/C13H22O2/c1-2-6-11-7-5-9-13(15)12(11)8-3-4-10-14/h2,6,11-12,14H,3-5,7-10H2,1H3/b6-2+/t11-,12+/m0/s1.
What are the key properties of trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one?
trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one has a molecular weight of 210.32 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(4-hydroxybutyl)-3-[(E)-prop-1-enyl]cyclohexan-1-one is sourced from PubChem (CID 11252811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).