(E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol

C17H30O3 — CID 139968055

IUPAC(E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol
SMILESC=C(/C=C(\C)[C@H](CC)OC1CCCCO1)C[C@H](C)CO
InChIInChI=1S/C17H30O3/c1-5-16(20-17-8-6-7-9-19-17)15(4)11-13(2)10-14(3)12-18/h11,14,16-18H,2,5-10,12H2,1,3-4H3/b15-11+/t14-,16-,17?/m0/s1
InChIKeyNTANNEVLHFYZJX-DKTXXXPESA-N
MW282.42 g/mol
LogP3.83
Rot. Bonds8

About (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol

(E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol (PubChem CID 139968055) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol.

Molecular Properties

Compound Name(E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol
PubChem CID139968055
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol
SMILESC=C(/C=C(\C)[C@H](CC)OC1CCCCO1)C[C@H](C)CO
InChIInChI=1S/C17H30O3/c1-5-16(20-17-8-6-7-9-19-17)15(4)11-13(2)10-14(3)12-18/h11,14,16-18H,2,5-10,12H2,1,3-4H3/b15-11+/t14-,16-,17?/m0/s1
InChIKeyNTANNEVLHFYZJX-DKTXXXPESA-N
XLogP3.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yloxyoxane
CID 559028
(2S,3S)-2-methyl-3-(oxan-2-yloxy)butane-1,4-diol
CID 54016843
(2S)-2-(oxan-2-yloxy)pentan-3-ol
CID 89265028
1,1-dideuterio-2-(oxan-2-yloxy)propan-1-ol
CID 169284168
(3S)-3-(oxan-2-yloxy)butan-1-ol
CID 15019404
2-[(2S)-but-3-en-2-yl]oxyoxane
CID 11019115
2,6-dimethyl-7-(oxan-2-yloxy)heptan-1-ol
CID 85158047
2-(oxan-2-yloxy)propanoic acid
CID 542280
3-(oxan-2-yloxy)butanoic acid
CID 14279636
2-[(Z,2S)-hex-3-en-2-yl]oxyoxane
CID 58329904
(2S)-2-hept-6-en-2-yloxyoxane
CID 139755185
(3S)-3-(oxan-2-yloxy)hexan-1-ol
CID 67829431

Frequently Asked Questions

What is the IUPAC name of (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol?
The IUPAC name of (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol (CID 139968055) is (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol.
What is the SMILES notation for (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol?
The canonical SMILES for (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol is C=C(/C=C(\C)[C@H](CC)OC1CCCCO1)C[C@H](C)CO.
What is the InChIKey of (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol?
The InChIKey is NTANNEVLHFYZJX-DKTXXXPESA-N. The full InChI is InChI=1S/C17H30O3/c1-5-16(20-17-8-6-7-9-19-17)15(4)11-13(2)10-14(3)12-18/h11,14,16-18H,2,5-10,12H2,1,3-4H3/b15-11+/t14-,16-,17?/m0/s1.
What are the key properties of (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol?
(E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol has a molecular weight of 282.42 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,7S)-2,6-dimethyl-4-methylidene-7-(oxan-2-yloxy)non-5-en-1-ol is sourced from PubChem (CID 139968055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).