acetic acid;hexan-1-amine

C10H23NO4 — CID 174564294

IUPACacetic acid;hexan-1-amine
SMILESCC(=O)O.CC(=O)O.CCCCCCN
InChIInChI=1S/C6H15N.2C2H4O2/c1-2-3-4-5-6-7;2*1-2(3)4/h2-7H2,1H3;2*1H3,(H,3,4)
InChIKeyJJJJZSFCMNGYLT-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.71
Rot. Bonds4

About acetic acid;hexan-1-amine

acetic acid;hexan-1-amine (PubChem CID 174564294) has the molecular formula C10H23NO4 and a molecular weight of 221.30 g/mol. Its IUPAC name is acetic acid;hexan-1-amine.

Molecular Properties

Compound Nameacetic acid;hexan-1-amine
PubChem CID174564294
Molecular FormulaC10H23NO4
Molecular Weight221.30 g/mol
Exact Mass221.16
IUPAC Nameacetic acid;hexan-1-amine
SMILESCC(=O)O.CC(=O)O.CCCCCCN
InChIInChI=1S/C6H15N.2C2H4O2/c1-2-3-4-5-6-7;2*1-2(3)4/h2-7H2,1H3;2*1H3,(H,3,4)
InChIKeyJJJJZSFCMNGYLT-UHFFFAOYSA-N
XLogP1.71
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;hexacosan-1-amine
CID 172814522
hexadecan-1-amine;propan-2-one
CID 175396285
carbamic acid;hexan-1-amine
CID 158177123
acetamide;decan-1-amine
CID 160911015
octan-1-amine;propanoic acid
CID 87949597
acetic acid;decane
CID 172853582
acetic acid;nonane
CID 174272180
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422
pentan-1-amine;tetradecanoic acid
CID 174809000
decan-1-amine;dodecanoic acid
CID 173305256
hexadecanoic acid;pentan-1-amine
CID 161401164
2-chloroacetic acid;dodecan-1-amine
CID 12721583

Frequently Asked Questions

What is the IUPAC name of acetic acid;hexan-1-amine?
The IUPAC name of acetic acid;hexan-1-amine (CID 174564294) is acetic acid;hexan-1-amine.
What is the SMILES notation for acetic acid;hexan-1-amine?
The canonical SMILES for acetic acid;hexan-1-amine is CC(=O)O.CC(=O)O.CCCCCCN.
What is the InChIKey of acetic acid;hexan-1-amine?
The InChIKey is JJJJZSFCMNGYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.2C2H4O2/c1-2-3-4-5-6-7;2*1-2(3)4/h2-7H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;hexan-1-amine?
acetic acid;hexan-1-amine has a molecular weight of 221.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;hexan-1-amine is sourced from PubChem (CID 174564294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).