(2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine

C25H49NO — CID 145399817

IUPAC(2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine
SMILESC=C(C)CCNC(=C)[C@H](C)CCCC(C)(C)CCC.C[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C18H35N.C7H14O/c1-8-12-18(6,7)13-9-10-16(4)17(5)19-14-11-15(2)3;1-6-3-4-8-7(2)5-6/h16,19H,2,5,8-14H2,1,3-4,6-7H3;6-7H,3-5H2,1-2H3/t16-;6-,7-/m10/s1
InChIKeyKDZKIHYQWONQSY-UJUDJUTRSA-N
MW379.67 g/mol
LogP7.51
Rot. Bonds11

About (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine

(2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine (PubChem CID 145399817) has the molecular formula C25H49NO and a molecular weight of 379.67 g/mol. Its IUPAC name is (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine.

Molecular Properties

Compound Name(2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine
PubChem CID145399817
Molecular FormulaC25H49NO
Molecular Weight379.67 g/mol
Exact Mass379.38
IUPAC Name(2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine
SMILESC=C(C)CCNC(=C)[C@H](C)CCCC(C)(C)CCC.C[C@H]1CCO[C@@H](C)C1
InChIInChI=1S/C18H35N.C7H14O/c1-8-12-18(6,7)13-9-10-16(4)17(5)19-14-11-15(2)3;1-6-3-4-8-7(2)5-6/h16,19H,2,5,8-14H2,1,3-4,6-7H3;6-7H,3-5H2,1-2H3/t16-;6-,7-/m10/s1
InChIKeyKDZKIHYQWONQSY-UJUDJUTRSA-N
XLogP7.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine?
The IUPAC name of (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine (CID 145399817) is (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine.
What is the SMILES notation for (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine?
The canonical SMILES for (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine is C=C(C)CCNC(=C)[C@H](C)CCCC(C)(C)CCC.C[C@H]1CCO[C@@H](C)C1.
What is the InChIKey of (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine?
The InChIKey is KDZKIHYQWONQSY-UJUDJUTRSA-N. The full InChI is InChI=1S/C18H35N.C7H14O/c1-8-12-18(6,7)13-9-10-16(4)17(5)19-14-11-15(2)3;1-6-3-4-8-7(2)5-6/h16,19H,2,5,8-14H2,1,3-4,6-7H3;6-7H,3-5H2,1-2H3/t16-;6-,7-/m10/s1.
What are the key properties of (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine?
(2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine has a molecular weight of 379.67 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-dimethyloxane;(3R)-3,7,7-trimethyl-N-(3-methylbut-3-enyl)dec-1-en-2-amine is sourced from PubChem (CID 145399817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).