(1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol

C15H26O3 — CID 94037612

IUPAC(1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol
SMILESCC1=C[C@](O)(CCCCO[C@H]2CCCCO2)CC1
InChIInChI=1S/C15H26O3/c1-13-7-9-15(16,12-13)8-3-5-11-18-14-6-2-4-10-17-14/h12,14,16H,2-11H2,1H3/t14-,15-/m0/s1
InChIKeyDZHJJXWHPOXXNY-GJZGRUSLSA-N
MW254.37 g/mol
LogP3.17
Rot. Bonds6

About (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol

(1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol (PubChem CID 94037612) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol.

Molecular Properties

Compound Name(1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol
PubChem CID94037612
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol
SMILESCC1=C[C@](O)(CCCCO[C@H]2CCCCO2)CC1
InChIInChI=1S/C15H26O3/c1-13-7-9-15(16,12-13)8-3-5-11-18-14-6-2-4-10-17-14/h12,14,16H,2-11H2,1H3/t14-,15-/m0/s1
InChIKeyDZHJJXWHPOXXNY-GJZGRUSLSA-N
XLogP3.17
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1S,2S)-1-(cyclohexen-1-yl)-2-[2-(oxan-2-yloxy)ethyl]cyclopropan-1-ol
CID 15195647
(E)-2-[2-[3-methyl-3-[4-methyl-5-(oxan-2-yloxy)pentyl]oxiran-2-yl]ethyl]but-2-ene-1,4-diol
CID 134882778
7a-Methyl-1-(tetrahydro-2H-pyran-2-yloxy)-2,3,5,6,7,7a-hexahydro-1H-inden-5-ol
CID 559239
1-[3-(1-Ethoxyethoxy)propyl]cyclohex-2-en-1-ol
CID 20402890
2-(3,3-Dimethyl-1,5-dioxaspiro[5.5]undec-9-en-9-yl)propan-2-ol
CID 22753427
2-(1,4-Dioxaspiro[4.5]dec-7-EN-8-YL)-2-propanol
CID 22753428
3-(Hydroxymethyl)-7,11,15-trimethyl-12-(oxan-2-yloxy)hexadeca-2,14-diene-1,7-diol
CID 70593383
(1S,5R)-4-[(E)-but-2-en-2-yl]-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 178263280
5-[3-(1,3-Dioxan-2-yl)propyl]-2-methylcyclohex-2-en-1-ol
CID 10037302
cis-(1S,2S)-1-(cyclopenten-1-yl)-2-(3,3-dimethoxypropyl)cyclohexan-1-ol
CID 10707038
1-(4,4-Dimethoxybutyl)-4,4-dimethylcyclopent-2-en-1-ol
CID 10799376
cis-(1S,2S)-1-(cyclohexen-1-yl)-2-(3,3-dimethoxypropyl)cyclopentan-1-ol
CID 10849533

Frequently Asked Questions

What is the IUPAC name of (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol?
The IUPAC name of (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol (CID 94037612) is (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol.
What is the SMILES notation for (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol?
The canonical SMILES for (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol is CC1=C[C@](O)(CCCCO[C@H]2CCCCO2)CC1.
What is the InChIKey of (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol?
The InChIKey is DZHJJXWHPOXXNY-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H26O3/c1-13-7-9-15(16,12-13)8-3-5-11-18-14-6-2-4-10-17-14/h12,14,16H,2-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol?
(1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol has a molecular weight of 254.37 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-[4-[(2S)-oxan-2-yl]oxybutyl]cyclopent-2-en-1-ol is sourced from PubChem (CID 94037612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).