(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol

C15H28O4 — CID 118123382

IUPAC(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol
SMILESC=CC[C@H](O)/C(C)=C\[C@@H](CC)COCOCCOC
InChIInChI=1S/C15H28O4/c1-5-7-15(16)13(3)10-14(6-2)11-19-12-18-9-8-17-4/h5,10,14-16H,1,6-9,11-12H2,2-4H3/b13-10-/t14-,15+/m1/s1
InChIKeyQMEBKCHYUNZXNR-GHRAKNKNSA-N
MW272.38 g/mol
LogP2.53
Rot. Bonds12

About (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol

(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol (PubChem CID 118123382) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol.

Molecular Properties

Compound Name(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol
PubChem CID118123382
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol
SMILESC=CC[C@H](O)/C(C)=C\[C@@H](CC)COCOCCOC
InChIInChI=1S/C15H28O4/c1-5-7-15(16)13(3)10-14(6-2)11-19-12-18-9-8-17-4/h5,10,14-16H,1,6-9,11-12H2,2-4H3/b13-10-/t14-,15+/m1/s1
InChIKeyQMEBKCHYUNZXNR-GHRAKNKNSA-N
XLogP2.53
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol?
The IUPAC name of (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol (CID 118123382) is (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol.
What is the SMILES notation for (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol?
The canonical SMILES for (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol is C=CC[C@H](O)/C(C)=C\[C@@H](CC)COCOCCOC.
What is the InChIKey of (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol?
The InChIKey is QMEBKCHYUNZXNR-GHRAKNKNSA-N. The full InChI is InChI=1S/C15H28O4/c1-5-7-15(16)13(3)10-14(6-2)11-19-12-18-9-8-17-4/h5,10,14-16H,1,6-9,11-12H2,2-4H3/b13-10-/t14-,15+/m1/s1.
What are the key properties of (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol?
(4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol has a molecular weight of 272.38 g/mol, XLogP of 2.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5Z,7R)-7-(2-methoxyethoxymethoxymethyl)-5-methylnona-1,5-dien-4-ol is sourced from PubChem (CID 118123382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).