2-dodecoxypropanoic acid

C15H30O3 — CID 19016611

IUPAC2-dodecoxypropanoic acid
SMILESCCCCCCCCCCCCOC(C)C(=O)O
InChIInChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyRNNDRTYFVRCPBQ-UHFFFAOYSA-N
MW258.40 g/mol
LogP4.40
Rot. Bonds13

About 2-dodecoxypropanoic acid

2-dodecoxypropanoic acid (PubChem CID 19016611) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is 2-dodecoxypropanoic acid.

Molecular Properties

Compound Name2-dodecoxypropanoic acid
PubChem CID19016611
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name2-dodecoxypropanoic acid
SMILESCCCCCCCCCCCCOC(C)C(=O)O
InChIInChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKeyRNNDRTYFVRCPBQ-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecoxypropanoic acid?
The IUPAC name of 2-dodecoxypropanoic acid (CID 19016611) is 2-dodecoxypropanoic acid.
What is the SMILES notation for 2-dodecoxypropanoic acid?
The canonical SMILES for 2-dodecoxypropanoic acid is CCCCCCCCCCCCOC(C)C(=O)O.
What is the InChIKey of 2-dodecoxypropanoic acid?
The InChIKey is RNNDRTYFVRCPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-14(2)15(16)17/h14H,3-13H2,1-2H3,(H,16,17).
What are the key properties of 2-dodecoxypropanoic acid?
2-dodecoxypropanoic acid has a molecular weight of 258.40 g/mol, XLogP of 4.40, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecoxypropanoic acid is sourced from PubChem (CID 19016611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).