7-hexoxy-2-methylideneheptanoic acid

C14H26O3 — CID 141336232

IUPAC7-hexoxy-2-methylideneheptanoic acid
SMILESC=C(CCCCCOCCCCCC)C(=O)O
InChIInChI=1S/C14H26O3/c1-3-4-5-8-11-17-12-9-6-7-10-13(2)14(15)16/h2-12H2,1H3,(H,15,16)
InChIKeyKRFQKXANSCWJEG-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.78
Rot. Bonds12

About 7-hexoxy-2-methylideneheptanoic acid

7-hexoxy-2-methylideneheptanoic acid (PubChem CID 141336232) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is 7-hexoxy-2-methylideneheptanoic acid.

Molecular Properties

Compound Name7-hexoxy-2-methylideneheptanoic acid
PubChem CID141336232
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name7-hexoxy-2-methylideneheptanoic acid
SMILESC=C(CCCCCOCCCCCC)C(=O)O
InChIInChI=1S/C14H26O3/c1-3-4-5-8-11-17-12-9-6-7-10-13(2)14(15)16/h2-12H2,1H3,(H,15,16)
InChIKeyKRFQKXANSCWJEG-UHFFFAOYSA-N
XLogP3.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.78
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-methylidene-5-pentoxypentanoic acid
CID 87899269
2-methylidene-6-propoxyhexanoic acid
CID 54278794
2-methylidenedecanoic acid;2-methylideneundecanoic acid
CID 87527808
magnesium;hydride;2-methylideneheptanoic acid
CID 174921756
2-methylidenehexadecanoic acid;pentadecyl prop-2-enoate;tridecyl prop-2-enoate
CID 88634530
15-pentoxypentadecanoic acid
CID 89280169
2-methylidenehexanoic acid;zinc
CID 174824467
ethane;2-methylidenehexanoic acid
CID 162072915
2,11-dimethylidenedodecanedioic acid
CID 20542368
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
4,4-dimethyl-2-methylidenepentanoic acid;2-methylideneoctanoic acid
CID 118453604
1-(8-methylnon-8-enoxy)dodecane
CID 10520052

Frequently Asked Questions

What is the IUPAC name of 7-hexoxy-2-methylideneheptanoic acid?
The IUPAC name of 7-hexoxy-2-methylideneheptanoic acid (CID 141336232) is 7-hexoxy-2-methylideneheptanoic acid.
What is the SMILES notation for 7-hexoxy-2-methylideneheptanoic acid?
The canonical SMILES for 7-hexoxy-2-methylideneheptanoic acid is C=C(CCCCCOCCCCCC)C(=O)O.
What is the InChIKey of 7-hexoxy-2-methylideneheptanoic acid?
The InChIKey is KRFQKXANSCWJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-3-4-5-8-11-17-12-9-6-7-10-13(2)14(15)16/h2-12H2,1H3,(H,15,16).
What are the key properties of 7-hexoxy-2-methylideneheptanoic acid?
7-hexoxy-2-methylideneheptanoic acid has a molecular weight of 242.36 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxy-2-methylideneheptanoic acid is sourced from PubChem (CID 141336232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).