(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine

C25H41NO — CID 166686017

IUPAC(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine
SMILESC=C/C(=C\C(=C)C)[C@]1(CCNC/C(C=C(C)C)=C/C)CCOC(C)(CC)C1
InChIInChI=1S/C25H41NO/c1-9-22(16-20(4)5)18-26-14-12-25(23(10-2)17-21(6)7)13-15-27-24(8,11-3)19-25/h9-10,16-17,26H,2,6,11-15,18-19H2,1,3-5,7-8H3/b22-9+,23-17+/t24?,25-/m1/s1
InChIKeyNGFDFYWXHPHLFF-QPBOURQBSA-N
MW371.61 g/mol
LogP6.53
Rot. Bonds10

About (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine

(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine (PubChem CID 166686017) has the molecular formula C25H41NO and a molecular weight of 371.61 g/mol. Its IUPAC name is (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine.

Molecular Properties

Compound Name(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine
PubChem CID166686017
Molecular FormulaC25H41NO
Molecular Weight371.61 g/mol
Exact Mass371.32
IUPAC Name(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine
SMILESC=C/C(=C\C(=C)C)[C@]1(CCNC/C(C=C(C)C)=C/C)CCOC(C)(CC)C1
InChIInChI=1S/C25H41NO/c1-9-22(16-20(4)5)18-26-14-12-25(23(10-2)17-21(6)7)13-15-27-24(8,11-3)19-25/h9-10,16-17,26H,2,6,11-15,18-19H2,1,3-5,7-8H3/b22-9+,23-17+/t24?,25-/m1/s1
InChIKeyNGFDFYWXHPHLFF-QPBOURQBSA-N
XLogP6.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine?
The IUPAC name of (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine (CID 166686017) is (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine.
What is the SMILES notation for (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine?
The canonical SMILES for (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine is C=C/C(=C\C(=C)C)[C@]1(CCNC/C(C=C(C)C)=C/C)CCOC(C)(CC)C1.
What is the InChIKey of (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine?
The InChIKey is NGFDFYWXHPHLFF-QPBOURQBSA-N. The full InChI is InChI=1S/C25H41NO/c1-9-22(16-20(4)5)18-26-14-12-25(23(10-2)17-21(6)7)13-15-27-24(8,11-3)19-25/h9-10,16-17,26H,2,6,11-15,18-19H2,1,3-5,7-8H3/b22-9+,23-17+/t24?,25-/m1/s1.
What are the key properties of (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine?
(2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine has a molecular weight of 371.61 g/mol, XLogP of 6.53, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethylidene-N-[2-[(4R)-2-ethyl-2-methyl-4-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxan-4-yl]ethyl]-4-methylpent-3-en-1-amine is sourced from PubChem (CID 166686017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).