(E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol

C15H26O3 — CID 134992610

IUPAC(E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol
SMILESC/C=C/[C@H](OCOC)[C@@H](O)C#CCCCCCC
InChIInChI=1S/C15H26O3/c1-4-6-7-8-9-10-12-14(16)15(11-5-2)18-13-17-3/h5,11,14-16H,4,6-9,13H2,1-3H3/b11-5+/t14-,15-/m0/s1
InChIKeyFLGLDWXJMKOWMD-UVUVOCPQSA-N
MW254.37 g/mol
LogP2.89
Rot. Bonds9

About (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol

(E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol (PubChem CID 134992610) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol.

Molecular Properties

Compound Name(E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol
PubChem CID134992610
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol
SMILESC/C=C/[C@H](OCOC)[C@@H](O)C#CCCCCCC
InChIInChI=1S/C15H26O3/c1-4-6-7-8-9-10-12-14(16)15(11-5-2)18-13-17-3/h5,11,14-16H,4,6-9,13H2,1-3H3/b11-5+/t14-,15-/m0/s1
InChIKeyFLGLDWXJMKOWMD-UVUVOCPQSA-N
XLogP2.89
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-2-[(3S)-3-hydroxypent-1-ynyl]-3-non-1-enyloxiran-2-ol
CID 162866521
(2R,3S)-2-[(3S)-3-hydroxypent-1-ynyl]-3-[(Z)-non-1-enyl]oxiran-2-ol
CID 163194888
(E,4R,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol
CID 10445037
(2E,4R,5S,6E)-4-(methoxymethoxy)undeca-2,6-dien-5-ol
CID 10466332
(E,4R,5S)-4-(methoxymethoxy)undec-2-en-5-ol
CID 10466412
(E,2R)-2-(methoxymethoxy)octadec-3-en-1-ol
CID 11221163
(5E)-3-(methoxymethoxy)hepta-1,5-dien-4-ol
CID 13025036
(E,2R)-1-(methoxymethoxy)dec-3-en-2-ol
CID 24746021
(2E,4S,5S,6E)-4-(methoxymethoxy)undeca-2,6-dien-5-ol
CID 134992697
(E,4S,5S)-4-(methoxymethoxy)undec-2-en-5-ol
CID 134993005
[(4S,5S)-5-[(1Z,4Z)-deca-1,4-dienyl]-1,3-dioxolan-4-yl]methanol
CID 10776444
(E,2S)-2-(methoxymethoxy)octadec-3-en-1-ol
CID 10936362

Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol?
The IUPAC name of (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol (CID 134992610) is (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol.
What is the SMILES notation for (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol?
The canonical SMILES for (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol is C/C=C/[C@H](OCOC)[C@@H](O)C#CCCCCCC.
What is the InChIKey of (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol?
The InChIKey is FLGLDWXJMKOWMD-UVUVOCPQSA-N. The full InChI is InChI=1S/C15H26O3/c1-4-6-7-8-9-10-12-14(16)15(11-5-2)18-13-17-3/h5,11,14-16H,4,6-9,13H2,1-3H3/b11-5+/t14-,15-/m0/s1.
What are the key properties of (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol?
(E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol has a molecular weight of 254.37 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-4-(methoxymethoxy)tridec-2-en-6-yn-5-ol is sourced from PubChem (CID 134992610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).