3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine

C12H21NO — CID 177319772

IUPAC3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
SMILESC/C1=C/CCC/C(C)=C(/CCCN)O1
InChIInChI=1S/C12H21NO/c1-10-6-3-4-7-11(2)14-12(10)8-5-9-13/h7H,3-6,8-9,13H2,1-2H3/b11-7-,12-10-
InChIKeyCEHFHBLMKVJRKI-QVOAAWBYSA-N
MW195.31 g/mol
LogP3.10
Rot. Bonds3

About 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine

3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine (PubChem CID 177319772) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
PubChem CID177319772
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine
SMILESC/C1=C/CCC/C(C)=C(/CCCN)O1
InChIInChI=1S/C12H21NO/c1-10-6-3-4-7-11(2)14-12(10)8-5-9-13/h7H,3-6,8-9,13H2,1-2H3/b11-7-,12-10-
InChIKeyCEHFHBLMKVJRKI-QVOAAWBYSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The IUPAC name of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine (CID 177319772) is 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine.
What is the SMILES notation for 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The canonical SMILES for 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine is C/C1=C/CCC/C(C)=C(/CCCN)O1.
What is the InChIKey of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
The InChIKey is CEHFHBLMKVJRKI-QVOAAWBYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-6-3-4-7-11(2)14-12(10)8-5-9-13/h7H,3-6,8-9,13H2,1-2H3/b11-7-,12-10-.
What are the key properties of 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine?
3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,7E)-3,8-dimethyl-5,6-dihydro-4H-oxocin-2-yl]propan-1-amine is sourced from PubChem (CID 177319772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).