(3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol

C15H29NO3 — CID 89394326

IUPAC(3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COCCN(C)C
InChIInChI=1S/C15H29NO3/c1-7-14(18-6)15(17)13(3)10-12(2)11-19-9-8-16(4)5/h7,10,13-15,17H,1,8-9,11H2,2-6H3/b12-10-/t13-,14+,15+/m1/s1
InChIKeyHIMRSWOWIXXETP-BSPAEGICSA-N
MW271.40 g/mol
LogP1.71
Rot. Bonds10

About (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol

(3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol (PubChem CID 89394326) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
PubChem CID89394326
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COCCN(C)C
InChIInChI=1S/C15H29NO3/c1-7-14(18-6)15(17)13(3)10-12(2)11-19-9-8-16(4)5/h7,10,13-15,17H,1,8-9,11H2,2-6H3/b12-10-/t13-,14+,15+/m1/s1
InChIKeyHIMRSWOWIXXETP-BSPAEGICSA-N
XLogP1.71
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol (CID 89394326) is (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COCCN(C)C.
What is the InChIKey of (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The InChIKey is HIMRSWOWIXXETP-BSPAEGICSA-N. The full InChI is InChI=1S/C15H29NO3/c1-7-14(18-6)15(17)13(3)10-12(2)11-19-9-8-16(4)5/h7,10,13-15,17H,1,8-9,11H2,2-6H3/b12-10-/t13-,14+,15+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
(3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol has a molecular weight of 271.40 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6Z)-8-[2-(dimethylamino)ethoxy]-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol is sourced from PubChem (CID 89394326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).