2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine

C19H35NO3 — CID 137427832

IUPAC2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine
SMILESCNCCO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC
InChIInChI=1S/C19H35NO3/c1-16-14-17(2)19(23-13-11-20-3)18(21-4)10-8-6-5-7-9-12-22-15-16/h8,10,14,17-20H,5-7,9,11-13,15H2,1-4H3/b10-8+,16-14-/t17-,18+,19+/m1/s1
InChIKeyLMAPXHYATRGVLA-PXWWXNNYSA-N
MW325.49 g/mol
LogP3.34
Rot. Bonds5

About 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine

2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine (PubChem CID 137427832) has the molecular formula C19H35NO3 and a molecular weight of 325.49 g/mol. Its IUPAC name is 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine.

Molecular Properties

Compound Name2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine
PubChem CID137427832
Molecular FormulaC19H35NO3
Molecular Weight325.49 g/mol
Exact Mass325.26
IUPAC Name2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine
SMILESCNCCO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC
InChIInChI=1S/C19H35NO3/c1-16-14-17(2)19(23-13-11-20-3)18(21-4)10-8-6-5-7-9-12-22-15-16/h8,10,14,17-20H,5-7,9,11-13,15H2,1-4H3/b10-8+,16-14-/t17-,18+,19+/m1/s1
InChIKeyLMAPXHYATRGVLA-PXWWXNNYSA-N
XLogP3.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.49
LogP ≤ 53.34
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 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine?
The IUPAC name of 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine (CID 137427832) is 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine.
What is the SMILES notation for 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine?
The canonical SMILES for 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine is CNCCO[C@H]1[C@H](C)/C=C(/C)COCCCCC/C=C/[C@@H]1OC.
What is the InChIKey of 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine?
The InChIKey is LMAPXHYATRGVLA-PXWWXNNYSA-N. The full InChI is InChI=1S/C19H35NO3/c1-16-14-17(2)19(23-13-11-20-3)18(21-4)10-8-6-5-7-9-12-22-15-16/h8,10,14,17-20H,5-7,9,11-13,15H2,1-4H3/b10-8+,16-14-/t17-,18+,19+/m1/s1.
What are the key properties of 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine?
2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine has a molecular weight of 325.49 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl]oxy]-N-methylethanamine is sourced from PubChem (CID 137427832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).