2-methylidene-6-propoxyhexanoic acid

C10H18O3 — CID 54278794

IUPAC2-methylidene-6-propoxyhexanoic acid
SMILESC=C(CCCCOCCC)C(=O)O
InChIInChI=1S/C10H18O3/c1-3-7-13-8-5-4-6-9(2)10(11)12/h2-8H2,1H3,(H,11,12)
InChIKeyRPIBOZCTTPBDBJ-UHFFFAOYSA-N
MW186.25 g/mol
LogP2.22
Rot. Bonds8

About 2-methylidene-6-propoxyhexanoic acid

2-methylidene-6-propoxyhexanoic acid (PubChem CID 54278794) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-methylidene-6-propoxyhexanoic acid.

Molecular Properties

Compound Name2-methylidene-6-propoxyhexanoic acid
PubChem CID54278794
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-methylidene-6-propoxyhexanoic acid
SMILESC=C(CCCCOCCC)C(=O)O
InChIInChI=1S/C10H18O3/c1-3-7-13-8-5-4-6-9(2)10(11)12/h2-8H2,1H3,(H,11,12)
InChIKeyRPIBOZCTTPBDBJ-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 52.22
H-Bond Donors ≤ 51
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

7-hexoxy-2-methylideneheptanoic acid
CID 141336232
2-methylidene-5-pentoxypentanoic acid
CID 87899269
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
2-methylidenehexanoic acid;zinc
CID 174824467
5-(2-ethoxyethoxy)-2-methylidenepentanoic acid;5-(2-methoxyethoxy)-2-methylidenepentanoic acid
CID 87657263
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
ethane;2-methylidenehexanoic acid
CID 162072915
6-[2-(2-propoxyethoxy)ethoxy]hexan-2-one
CID 58427327
4-(2-ethoxyethoxy)-2-methylidenebutanoic acid
CID 22662596
2,11-dimethylidenedodecanedioic acid
CID 20542368
2-(butoxymethyl)prop-2-enoic acid
CID 23505124
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-6-propoxyhexanoic acid?
The IUPAC name of 2-methylidene-6-propoxyhexanoic acid (CID 54278794) is 2-methylidene-6-propoxyhexanoic acid.
What is the SMILES notation for 2-methylidene-6-propoxyhexanoic acid?
The canonical SMILES for 2-methylidene-6-propoxyhexanoic acid is C=C(CCCCOCCC)C(=O)O.
What is the InChIKey of 2-methylidene-6-propoxyhexanoic acid?
The InChIKey is RPIBOZCTTPBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-3-7-13-8-5-4-6-9(2)10(11)12/h2-8H2,1H3,(H,11,12).
What are the key properties of 2-methylidene-6-propoxyhexanoic acid?
2-methylidene-6-propoxyhexanoic acid has a molecular weight of 186.25 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-6-propoxyhexanoic acid is sourced from PubChem (CID 54278794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).