2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride

C14H27ClO4 — CID 172860299

IUPAC2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
SMILESCC(C)(C)C(=O)O.CCCCCC=C(C)C(=O)O.Cl
InChIInChI=1S/C9H16O2.C5H10O2.ClH/c1-3-4-5-6-7-8(2)9(10)11;1-5(2,3)4(6)7;/h7H,3-6H2,1-2H3,(H,10,11);1-3H3,(H,6,7);1H
InChIKeyZGJOAEYBDCRZHN-UHFFFAOYSA-N
MW294.82 g/mol
LogP4.14
Rot. Bonds5

About 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride

2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride (PubChem CID 172860299) has the molecular formula C14H27ClO4 and a molecular weight of 294.82 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
PubChem CID172860299
Molecular FormulaC14H27ClO4
Molecular Weight294.82 g/mol
Exact Mass294.16
IUPAC Name2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride
SMILESCC(C)(C)C(=O)O.CCCCCC=C(C)C(=O)O.Cl
InChIInChI=1S/C9H16O2.C5H10O2.ClH/c1-3-4-5-6-7-8(2)9(10)11;1-5(2,3)4(6)7;/h7H,3-6H2,1-2H3,(H,10,11);1-3H3,(H,6,7);1H
InChIKeyZGJOAEYBDCRZHN-UHFFFAOYSA-N
XLogP4.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.82
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111
2-methylpentacos-2-enoic acid;prop-2-enoic acid
CID 158192542
N,N-dimethylformamide;2-methyloct-2-enoic acid
CID 161449780
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
2,8-dimethylhexadec-2-enoic acid
CID 90737317
buta-1,3-diene;(E)-2-methylhept-2-enoic acid
CID 87527009

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride?
The IUPAC name of 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride (CID 172860299) is 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride.
What is the SMILES notation for 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride?
The canonical SMILES for 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride is CC(C)(C)C(=O)O.CCCCCC=C(C)C(=O)O.Cl.
What is the InChIKey of 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride?
The InChIKey is ZGJOAEYBDCRZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2.C5H10O2.ClH/c1-3-4-5-6-7-8(2)9(10)11;1-5(2,3)4(6)7;/h7H,3-6H2,1-2H3,(H,10,11);1-3H3,(H,6,7);1H.
What are the key properties of 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride?
2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride has a molecular weight of 294.82 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;2-methyloct-2-enoic acid;hydrochloride is sourced from PubChem (CID 172860299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).