(E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol

C18H30O3 — CID 71492109

IUPAC(E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol
SMILESC/C(=C\CO)C[C@@]1(C)C=C(C2(C)OCC(C)(C)CO2)CC1
InChIInChI=1S/C18H30O3/c1-14(7-9-19)10-17(4)8-6-15(11-17)18(5)20-12-16(2,3)13-21-18/h7,11,19H,6,8-10,12-13H2,1-5H3/b14-7+/t17-/m0/s1
InChIKeyZXSQAJBFSRHMNI-VRXKTSEUSA-N
MW294.44 g/mol
LogP3.83
Rot. Bonds4

About (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol

(E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol (PubChem CID 71492109) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol
PubChem CID71492109
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol
SMILESC/C(=C\CO)C[C@@]1(C)C=C(C2(C)OCC(C)(C)CO2)CC1
InChIInChI=1S/C18H30O3/c1-14(7-9-19)10-17(4)8-6-15(11-17)18(5)20-12-16(2,3)13-21-18/h7,11,19H,6,8-10,12-13H2,1-5H3/b14-7+/t17-/m0/s1
InChIKeyZXSQAJBFSRHMNI-VRXKTSEUSA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-Dimethyl-1-cyclohexen-1-yl)-2,5,5-trimethyl-1,3-dioxane
CID 132165004
cespihypotin Q
CID 25178965
Riesling acetal
CID 57473083
[(1S,5R)-8,8-dimethoxy-4-propan-2-ylspiro[4.5]deca-3,9-dien-1-yl]methanol
CID 127042782
Cambridge id 6658332
CID 44782357
(1S,3E,5R,10S,14S)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol
CID 163018465
2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane
CID 71492108
(1R,3Z,5S,10R,14R)-1,14-dimethoxy-3,17,17-trimethyl-7-methylidene-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-ol
CID 102279612
(11,14,14-Trimethyl-1,4-dioxadispiro[4.2.58.25]pentadeca-6,10-dien-7-yl)methanol
CID 11437408
1-(1,4-Dioxaspiro[4.5]dec-6-en-6-yl)-2,2-dimethylpropan-1-ol
CID 101702210
1-(1,4-Dioxaspiro[4.5]dec-6-en-7-yl)-2,2-dimethylpropan-1-ol
CID 101702215
2,6-Ditert-butyl-4,4-dihexadecoxycyclohexa-2,5-dien-1-ol
CID 17822375

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol?
The IUPAC name of (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol (CID 71492109) is (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol.
What is the SMILES notation for (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol?
The canonical SMILES for (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol is C/C(=C\CO)C[C@@]1(C)C=C(C2(C)OCC(C)(C)CO2)CC1.
What is the InChIKey of (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol?
The InChIKey is ZXSQAJBFSRHMNI-VRXKTSEUSA-N. The full InChI is InChI=1S/C18H30O3/c1-14(7-9-19)10-17(4)8-6-15(11-17)18(5)20-12-16(2,3)13-21-18/h7,11,19H,6,8-10,12-13H2,1-5H3/b14-7+/t17-/m0/s1.
What are the key properties of (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol?
(E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol has a molecular weight of 294.44 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol is sourced from PubChem (CID 71492109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).