(E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol

C16H22O2 — CID 46837952

IUPAC(E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)CC#CCO)O1
InChIInChI=1S/C16H22O2/c1-4-7-15-11-14(3)12-16(18-15)10-13(2)8-5-6-9-17/h4,10,15-17H,1,3,7-9,11-12H2,2H3/b13-10+/t15-,16+/m0/s1
InChIKeyVAZWRYOCMKPFDI-LSALWYQZSA-N
MW246.35 g/mol
LogP3.00
Rot. Bonds4

About (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol

(E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol (PubChem CID 46837952) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol.

Molecular Properties

Compound Name(E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol
PubChem CID46837952
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol
SMILESC=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)CC#CCO)O1
InChIInChI=1S/C16H22O2/c1-4-7-15-11-14(3)12-16(18-15)10-13(2)8-5-6-9-17/h4,10,15-17H,1,3,7-9,11-12H2,2H3/b13-10+/t15-,16+/m0/s1
InChIKeyVAZWRYOCMKPFDI-LSALWYQZSA-N
XLogP3.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-ol
CID 11187729
[(E,2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-methyl-5-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]pent-4-en-2-yl] (2E,4E)-7-[tert-butyl(dimethyl)silyl]oxy-5-methylnona-2,4,8-trienoate
CID 102175238
methyl 2-[(2S)-6-formyl-4-methylideneoxan-2-yl]acetate
CID 142548480
4-[(2S,6R)-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]but-2-yn-1-ol
CID 11298468
tert-butyl N-[(4S,5S)-2,2-dimethyl-4-[(E)-2-methyl-3-[(2S,6R)-4-methylidene-6-(3-trimethylsilylprop-2-ynyl)oxan-2-yl]prop-2-enyl]-1,3-dioxan-5-yl]carbamate
CID 6917334
[(2S,5R)-5-prop-2-enyloxolan-2-yl]methanol
CID 25138505
2-(hydroxymethyl)-5-prop-2-enyloxolan-3-ol
CID 130147586
methyl (1S,3S)-3-prop-2-enyl-3,4-dihydro-1H-isochromene-1-carboxylate
CID 10513746
1,3-dimethylidene-5-prop-2-enylcyclohexane;ethane
CID 176715191
5-(2-methylpropyl)-2-prop-2-enyloxolan-3-one
CID 135042256
(2,2-dimethyl-5-prop-2-enyl-1,3-dioxan-4-yl)methanol
CID 130148389
[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-prop-2-enyloxan-3-yl] acetate
CID 90368674

Frequently Asked Questions

What is the IUPAC name of (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol?
The IUPAC name of (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol (CID 46837952) is (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol.
What is the SMILES notation for (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol?
The canonical SMILES for (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol is C=CC[C@H]1CC(=C)C[C@@H](/C=C(\C)CC#CCO)O1.
What is the InChIKey of (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol?
The InChIKey is VAZWRYOCMKPFDI-LSALWYQZSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-7-15-11-14(3)12-16(18-15)10-13(2)8-5-6-9-17/h4,10,15-17H,1,3,7-9,11-12H2,2H3/b13-10+/t15-,16+/m0/s1.
What are the key properties of (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol?
(E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol has a molecular weight of 246.35 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-methyl-6-[(2S,6S)-4-methylidene-6-prop-2-enyloxan-2-yl]hex-5-en-2-yn-1-ol is sourced from PubChem (CID 46837952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).