carboxy-pentyl-prop-2-enylazanium

C9H18NO2+ — CID 173409911

IUPACcarboxy-pentyl-prop-2-enylazanium
SMILESC=CC[NH+](CCCCC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-5-6-8-10(7-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12)/p+1
InChIKeyZXBAQQKHWJMMAA-UHFFFAOYSA-O
MW172.25 g/mol
LogP0.93
Rot. Bonds6

About carboxy-pentyl-prop-2-enylazanium

carboxy-pentyl-prop-2-enylazanium (PubChem CID 173409911) has the molecular formula C9H18NO2+ and a molecular weight of 172.25 g/mol. Its IUPAC name is carboxy-pentyl-prop-2-enylazanium.

Molecular Properties

Compound Namecarboxy-pentyl-prop-2-enylazanium
PubChem CID173409911
Molecular FormulaC9H18NO2+
Molecular Weight172.25 g/mol
Exact Mass172.13
IUPAC Namecarboxy-pentyl-prop-2-enylazanium
SMILESC=CC[NH+](CCCCC)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-5-6-8-10(7-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12)/p+1
InChIKeyZXBAQQKHWJMMAA-UHFFFAOYSA-O
XLogP0.93
TPSA41.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(prop-2-enyl)azaniumyl]carbonylheptanoyl-bis(prop-2-enyl)azanium
CID 21354910
heptadecane;prop-2-enoic acid
CID 158681422
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
acetic acid;oct-1-ene
CID 159976970
carbonic acid;bis(hexane)
CID 173367789
but-2-enedioic acid;undecane
CID 157202832
butyl-methyl-prop-2-enylazanium
CID 58300933
acetic acid;octadec-1-ene;zinc
CID 175392389
decane;propanoic acid
CID 158826686
hept-1-ene;2-methylprop-2-enoic acid
CID 158713562
acetic acid;ethene;hex-1-ene
CID 174309563

Frequently Asked Questions

What is the IUPAC name of carboxy-pentyl-prop-2-enylazanium?
The IUPAC name of carboxy-pentyl-prop-2-enylazanium (CID 173409911) is carboxy-pentyl-prop-2-enylazanium.
What is the SMILES notation for carboxy-pentyl-prop-2-enylazanium?
The canonical SMILES for carboxy-pentyl-prop-2-enylazanium is C=CC[NH+](CCCCC)C(=O)O.
What is the InChIKey of carboxy-pentyl-prop-2-enylazanium?
The InChIKey is ZXBAQQKHWJMMAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H17NO2/c1-3-5-6-8-10(7-4-2)9(11)12/h4H,2-3,5-8H2,1H3,(H,11,12)/p+1.
What are the key properties of carboxy-pentyl-prop-2-enylazanium?
carboxy-pentyl-prop-2-enylazanium has a molecular weight of 172.25 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-pentyl-prop-2-enylazanium is sourced from PubChem (CID 173409911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).