2-methyl-7-propoxyhept-2-enoic acid

C11H20O3 — CID 123969455

IUPAC2-methyl-7-propoxyhept-2-enoic acid
SMILESCCCOCCCCC=C(C)C(=O)O
InChIInChI=1S/C11H20O3/c1-3-8-14-9-6-4-5-7-10(2)11(12)13/h7H,3-6,8-9H2,1-2H3,(H,12,13)
InChIKeyRXPJMOXDYDOHHW-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.61
Rot. Bonds8

About 2-methyl-7-propoxyhept-2-enoic acid

2-methyl-7-propoxyhept-2-enoic acid (PubChem CID 123969455) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-methyl-7-propoxyhept-2-enoic acid.

Molecular Properties

Compound Name2-methyl-7-propoxyhept-2-enoic acid
PubChem CID123969455
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-methyl-7-propoxyhept-2-enoic acid
SMILESCCCOCCCCC=C(C)C(=O)O
InChIInChI=1S/C11H20O3/c1-3-8-14-9-6-4-5-7-10(2)11(12)13/h7H,3-6,8-9H2,1-2H3,(H,12,13)
InChIKeyRXPJMOXDYDOHHW-UHFFFAOYSA-N
XLogP2.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.61
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

2-methyl-5-pentoxypent-2-enoic acid
CID 173186869
2-methyl-5-(2-propoxyethoxy)pent-2-enoic acid
CID 123853620
(E)-6-ethoxy-2-methylhex-2-enoic acid
CID 87120210
6-(3-hydroxypropoxy)-2-methylhex-2-enoic acid
CID 91086450
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
butyl acetate;2-methylhenicos-2-enoic acid
CID 174757296
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
2-methylhenicosa-2,12-dienoic acid
CID 73411111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-propoxyhept-2-enoic acid?
The IUPAC name of 2-methyl-7-propoxyhept-2-enoic acid (CID 123969455) is 2-methyl-7-propoxyhept-2-enoic acid.
What is the SMILES notation for 2-methyl-7-propoxyhept-2-enoic acid?
The canonical SMILES for 2-methyl-7-propoxyhept-2-enoic acid is CCCOCCCCC=C(C)C(=O)O.
What is the InChIKey of 2-methyl-7-propoxyhept-2-enoic acid?
The InChIKey is RXPJMOXDYDOHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-8-14-9-6-4-5-7-10(2)11(12)13/h7H,3-6,8-9H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-7-propoxyhept-2-enoic acid?
2-methyl-7-propoxyhept-2-enoic acid has a molecular weight of 200.28 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-propoxyhept-2-enoic acid is sourced from PubChem (CID 123969455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).