(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol

C14H24O2 — CID 5363622

IUPAC(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol
SMILESCC(C)(O)/C=C/C1C(C)(C)CCC2OC21C
InChIInChI=1S/C14H24O2/c1-12(2)8-7-11-14(5,16-11)10(12)6-9-13(3,4)15/h6,9-11,15H,7-8H2,1-5H3/b9-6+
InChIKeyMBVVVNCORKRYEE-RMKNXTFCSA-N
MW224.34 g/mol
LogP2.91
Rot. Bonds2

About (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol

(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol (PubChem CID 5363622) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol
PubChem CID5363622
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol
SMILESCC(C)(O)/C=C/C1C(C)(C)CCC2OC21C
InChIInChI=1S/C14H24O2/c1-12(2)8-7-11-14(5,16-11)10(12)6-9-13(3,4)15/h6,9-11,15H,7-8H2,1-5H3/b9-6+
InChIKeyMBVVVNCORKRYEE-RMKNXTFCSA-N
XLogP2.91
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.91
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

4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
Godotol B
CID 11736505
Corchoionol A
CID 10656857
(1R,3S,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 23251169
6-(3-Hydroxybut-1-enyl)-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 539381
(3R,4aR,7R,9aS)-4,4,5-trimethyl-9-methylidene-2,3,4a,7,8,9a-hexahydro-1H-benzo[7]annulene-3,7-diol
CID 162858332
(1R,3R,6S)-6-[(E,3R)-3-hydroxybut-1-enyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 162950675
Hepaxanthin
CID 6438471
7-Oxabicyclo[4.1.0]heptan-3-ol, 6-(3-hydroxy-1-butenyl)-1,5,5-trimethyl-
CID 5363777
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
CID 57031612
(2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol
CID 162852711
3-Buten-2-ol, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
CID 5363067

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol (CID 5363622) is (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol is CC(C)(O)/C=C/C1C(C)(C)CCC2OC21C.
What is the InChIKey of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
The InChIKey is MBVVVNCORKRYEE-RMKNXTFCSA-N. The full InChI is InChI=1S/C14H24O2/c1-12(2)8-7-11-14(5,16-11)10(12)6-9-13(3,4)15/h6,9-11,15H,7-8H2,1-5H3/b9-6+.
What are the key properties of (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol?
(E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol has a molecular weight of 224.34 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-4-(1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-ol is sourced from PubChem (CID 5363622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).