(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol

C17H34O5 — CID 134853342

IUPAC(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol
SMILESC=C[C@H](CC[C@H](CCCCC[C@H](C)O)OCOC)OCOC
InChIInChI=1S/C17H34O5/c1-5-16(21-13-19-3)11-12-17(22-14-20-4)10-8-6-7-9-15(2)18/h5,15-18H,1,6-14H2,2-4H3/t15-,16+,17-/m0/s1
InChIKeyMHGDEIFBJIZDLH-BBWFWOEESA-N
MW318.45 g/mol
LogP3.26
Rot. Bonds16

About (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol

(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol (PubChem CID 134853342) has the molecular formula C17H34O5 and a molecular weight of 318.45 g/mol. Its IUPAC name is (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol.

Molecular Properties

Compound Name(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol
PubChem CID134853342
Molecular FormulaC17H34O5
Molecular Weight318.45 g/mol
Exact Mass318.24
IUPAC Name(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol
SMILESC=C[C@H](CC[C@H](CCCCC[C@H](C)O)OCOC)OCOC
InChIInChI=1S/C17H34O5/c1-5-16(21-13-19-3)11-12-17(22-14-20-4)10-8-6-7-9-15(2)18/h5,15-18H,1,6-14H2,2-4H3/t15-,16+,17-/m0/s1
InChIKeyMHGDEIFBJIZDLH-BBWFWOEESA-N
XLogP3.26
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

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(2S,5S)-5-(methoxymethoxy)hept-6-en-2-ol
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1-(Methoxymethoxy)oct-7-en-4-ol
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(E)-1-(methoxymethoxy)tetradec-1-en-3-ol
CID 10107312
14,14-Dimethoxytetradec-1-en-3-ol
CID 11425770
(E,4S)-4-(methoxymethoxy)octadec-2-en-1-ol
CID 11493624
Icos-1-en-3-yl hydrogen carbonate
CID 88632120
3-Deca-1,9-dien-3-yloxydeca-1,9-dien-3-ol
CID 88804412
1,7-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]heptan-4-ol
CID 89625748
1,17-bis[1-[(Z)-non-2-enoxy]ethoxy]heptadecan-9-ol
CID 89625774
6-[Hydroxy(methoxy)methoxy]cyclooct-4-en-1-ol
CID 123167455

Frequently Asked Questions

What is the IUPAC name of (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol?
The IUPAC name of (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol (CID 134853342) is (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol.
What is the SMILES notation for (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol?
The canonical SMILES for (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol is C=C[C@H](CC[C@H](CCCCC[C@H](C)O)OCOC)OCOC.
What is the InChIKey of (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol?
The InChIKey is MHGDEIFBJIZDLH-BBWFWOEESA-N. The full InChI is InChI=1S/C17H34O5/c1-5-16(21-13-19-3)11-12-17(22-14-20-4)10-8-6-7-9-15(2)18/h5,15-18H,1,6-14H2,2-4H3/t15-,16+,17-/m0/s1.
What are the key properties of (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol?
(2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol has a molecular weight of 318.45 g/mol, XLogP of 3.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S,11S)-8,11-bis(methoxymethoxy)tridec-12-en-2-ol is sourced from PubChem (CID 134853342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).