acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane

C18H31NO — CID 145013485

IUPACacetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane
SMILESC#C.CN.COCCC1CC[C@H](C)C1.c1ccccc1
InChIInChI=1S/C9H18O.C6H6.C2H2.CH5N/c1-8-3-4-9(7-8)5-6-10-2;1-2-4-6-5-3-1;2*1-2/h8-9H,3-7H2,1-2H3;1-6H;1-2H;2H2,1H3/t8-,9?;;;/m0.../s1
InChIKeyXGCVVBYBDISQLN-QWGVKZFUSA-N
MW277.45 g/mol
LogP3.97
Rot. Bonds3

About acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane

acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane (PubChem CID 145013485) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane.

Molecular Properties

Compound Nameacetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane
PubChem CID145013485
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Nameacetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane
SMILESC#C.CN.COCCC1CC[C@H](C)C1.c1ccccc1
InChIInChI=1S/C9H18O.C6H6.C2H2.CH5N/c1-8-3-4-9(7-8)5-6-10-2;1-2-4-6-5-3-1;2*1-2/h8-9H,3-7H2,1-2H3;1-6H;1-2H;2H2,1H3/t8-,9?;;;/m0.../s1
InChIKeyXGCVVBYBDISQLN-QWGVKZFUSA-N
XLogP3.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane?
The IUPAC name of acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane (CID 145013485) is acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane.
What is the SMILES notation for acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane?
The canonical SMILES for acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane is C#C.CN.COCCC1CC[C@H](C)C1.c1ccccc1.
What is the InChIKey of acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane?
The InChIKey is XGCVVBYBDISQLN-QWGVKZFUSA-N. The full InChI is InChI=1S/C9H18O.C6H6.C2H2.CH5N/c1-8-3-4-9(7-8)5-6-10-2;1-2-4-6-5-3-1;2*1-2/h8-9H,3-7H2,1-2H3;1-6H;1-2H;2H2,1H3/t8-,9?;;;/m0.../s1.
What are the key properties of acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane?
acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane has a molecular weight of 277.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;benzene;methanamine;(3S)-1-(2-methoxyethyl)-3-methylcyclopentane is sourced from PubChem (CID 145013485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).