(3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

C15H25NO — CID 134501634

IUPAC(3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C/C=C(\C=C/C)[C@H](CN)[C@@H](C(C)=O)C(C)C
InChIInChI=1S/C15H25NO/c1-6-8-13(9-7-2)14(10-16)15(11(3)4)12(5)17/h6-9,11,14-15H,1,10,16H2,2-5H3/b9-7-,13-8+/t14-,15+/m0/s1
InChIKeyGVHKHDUZSDNAQL-WMBMQTIVSA-N
MW235.37 g/mol
LogP3.11
Rot. Bonds7

About (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one

(3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (PubChem CID 134501634) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.

Molecular Properties

Compound Name(3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
PubChem CID134501634
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one
SMILESC=C/C=C(\C=C/C)[C@H](CN)[C@@H](C(C)=O)C(C)C
InChIInChI=1S/C15H25NO/c1-6-8-13(9-7-2)14(10-16)15(11(3)4)12(5)17/h6-9,11,14-15H,1,10,16H2,2-5H3/b9-7-,13-8+/t14-,15+/m0/s1
InChIKeyGVHKHDUZSDNAQL-WMBMQTIVSA-N
XLogP3.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The IUPAC name of (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one (CID 134501634) is (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one.
What is the SMILES notation for (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The canonical SMILES for (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is C=C/C=C(\C=C/C)[C@H](CN)[C@@H](C(C)=O)C(C)C.
What is the InChIKey of (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
The InChIKey is GVHKHDUZSDNAQL-WMBMQTIVSA-N. The full InChI is InChI=1S/C15H25NO/c1-6-8-13(9-7-2)14(10-16)15(11(3)4)12(5)17/h6-9,11,14-15H,1,10,16H2,2-5H3/b9-7-,13-8+/t14-,15+/m0/s1.
What are the key properties of (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one?
(3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one has a molecular weight of 235.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5E)-4-(aminomethyl)-3-propan-2-yl-5-[(Z)-prop-1-enyl]octa-5,7-dien-2-one is sourced from PubChem (CID 134501634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).