acetic acid;3-(ethenoxymethyl)heptane

C12H24O3 — CID 174888380

IUPACacetic acid;3-(ethenoxymethyl)heptane
SMILESC=COCC(CC)CCCC.CC(=O)O
InChIInChI=1S/C10H20O.C2H4O2/c1-4-7-8-10(5-2)9-11-6-3;1-2(3)4/h6,10H,3-5,7-9H2,1-2H3;1H3,(H,3,4)
InChIKeyUMGTVZZTHAWWQZ-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.45
Rot. Bonds7

About acetic acid;3-(ethenoxymethyl)heptane

acetic acid;3-(ethenoxymethyl)heptane (PubChem CID 174888380) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is acetic acid;3-(ethenoxymethyl)heptane.

Molecular Properties

Compound Nameacetic acid;3-(ethenoxymethyl)heptane
PubChem CID174888380
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Nameacetic acid;3-(ethenoxymethyl)heptane
SMILESC=COCC(CC)CCCC.CC(=O)O
InChIInChI=1S/C10H20O.C2H4O2/c1-4-7-8-10(5-2)9-11-6-3;1-2(3)4/h6,10H,3-5,7-9H2,1-2H3;1H3,(H,3,4)
InChIKeyUMGTVZZTHAWWQZ-UHFFFAOYSA-N
XLogP3.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-ethenoxy-2-(2-ethenoxypropoxy)propane;3-(ethenoxymethyl)heptane
CID 158783507
acetic acid;2-ethylhexyl acetate
CID 159619780
5-(ethenoxymethyl)undecane
CID 90318537
1-ethenoxy-2-(ethenoxymethyl)heptane
CID 21184926
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
bis(2-ethylhexyl) but-2-enedioate;ethenyl acetate
CID 158164701
3-(4-ethenoxybutoxymethyl)heptane
CID 139971607
4-(ethenoxymethyl)nonane
CID 54548682
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl N-ethenylcarbamate
CID 21260803

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(ethenoxymethyl)heptane?
The IUPAC name of acetic acid;3-(ethenoxymethyl)heptane (CID 174888380) is acetic acid;3-(ethenoxymethyl)heptane.
What is the SMILES notation for acetic acid;3-(ethenoxymethyl)heptane?
The canonical SMILES for acetic acid;3-(ethenoxymethyl)heptane is C=COCC(CC)CCCC.CC(=O)O.
What is the InChIKey of acetic acid;3-(ethenoxymethyl)heptane?
The InChIKey is UMGTVZZTHAWWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O.C2H4O2/c1-4-7-8-10(5-2)9-11-6-3;1-2(3)4/h6,10H,3-5,7-9H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;3-(ethenoxymethyl)heptane?
acetic acid;3-(ethenoxymethyl)heptane has a molecular weight of 216.32 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(ethenoxymethyl)heptane is sourced from PubChem (CID 174888380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).