N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine

C11H15NO — CID 139471588

IUPACN-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine
SMILESCCCNCC1C#C/C=C\C=C/O1
InChIInChI=1S/C11H15NO/c1-2-8-12-10-11-7-5-3-4-6-9-13-11/h3-4,6,9,11-12H,2,8,10H2,1H3/b4-3-,9-6-
InChIKeyHTQNJRIOXYPYFE-UBCGXMOYSA-N
MW177.25 g/mol
LogP1.46
Rot. Bonds4

About N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine

N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine (PubChem CID 139471588) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine
PubChem CID139471588
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC NameN-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine
SMILESCCCNCC1C#C/C=C\C=C/O1
InChIInChI=1S/C11H15NO/c1-2-8-12-10-11-7-5-3-4-6-9-13-11/h3-4,6,9,11-12H,2,8,10H2,1H3/b4-3-,9-6-
InChIKeyHTQNJRIOXYPYFE-UBCGXMOYSA-N
XLogP1.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-(2-hexa-2,4-dien-2-yloxyethyl)propan-1-amine
CID 123924894
N-[2-[(1E,3Z,5Z)-hepta-1,3,5-trienoxy]ethyl]propan-1-amine
CID 143502676

Frequently Asked Questions

What is the IUPAC name of N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine (CID 139471588) is N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine is CCCNCC1C#C/C=C\C=C/O1.
What is the InChIKey of N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine?
The InChIKey is HTQNJRIOXYPYFE-UBCGXMOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-8-12-10-11-7-5-3-4-6-9-13-11/h3-4,6,9,11-12H,2,8,10H2,1H3/b4-3-,9-6-.
What are the key properties of N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine?
N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine has a molecular weight of 177.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5Z,7Z)-1-oxacycloocta-5,7-dien-3-yn-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 139471588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).