(1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol

C15H26O2 — CID 91751118

IUPAC(1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=CC[C@](O)(C(C)CCC2OC2(C)C)CC1
InChIInChI=1S/C15H26O2/c1-11-7-9-15(16,10-8-11)12(2)5-6-13-14(3,4)17-13/h7,12-13,16H,5-6,8-10H2,1-4H3/t12?,13?,15-/m1/s1
InChIKeyKSJJBQOSDNNHMT-SSDMNJCBSA-N
MW238.37 g/mol
LogP3.44
Rot. Bonds4

About (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol

(1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol (PubChem CID 91751118) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol
PubChem CID91751118
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol
SMILESCC1=CC[C@](O)(C(C)CCC2OC2(C)C)CC1
InChIInChI=1S/C15H26O2/c1-11-7-9-15(16,10-8-11)12(2)5-6-13-14(3,4)17-13/h7,12-13,16H,5-6,8-10H2,1-4H3/t12?,13?,15-/m1/s1
InChIKeyKSJJBQOSDNNHMT-SSDMNJCBSA-N
XLogP3.44
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,4R,5E,8R,9E,11S,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-5,9-diene-4,8-diol
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(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol
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2-[(2R,5S)-5-methyl-5-[(1S)-4-methylcyclohex-3-en-1-yl]oxolan-2-yl]propan-2-ol
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2-[(1S,3R,6E,10E,14S)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]prop-2-en-1-ol
CID 155561014

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol (CID 91751118) is (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol is CC1=CC[C@](O)(C(C)CCC2OC2(C)C)CC1.
What is the InChIKey of (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol?
The InChIKey is KSJJBQOSDNNHMT-SSDMNJCBSA-N. The full InChI is InChI=1S/C15H26O2/c1-11-7-9-15(16,10-8-11)12(2)5-6-13-14(3,4)17-13/h7,12-13,16H,5-6,8-10H2,1-4H3/t12?,13?,15-/m1/s1.
What are the key properties of (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol?
(1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol has a molecular weight of 238.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 91751118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).