hydroxymethyl 2-propyldodecanoate

C16H32O3 — CID 175526822

IUPAChydroxymethyl 2-propyldodecanoate
SMILESCCCCCCCCCCC(CCC)C(=O)OCO
InChIInChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-13-15(12-4-2)16(18)19-14-17/h15,17H,3-14H2,1-2H3
InChIKeyPDGAVTDKOQQFJA-UHFFFAOYSA-N
MW272.43 g/mol
LogP4.43
Rot. Bonds13

About hydroxymethyl 2-propyldodecanoate

hydroxymethyl 2-propyldodecanoate (PubChem CID 175526822) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is hydroxymethyl 2-propyldodecanoate.

Molecular Properties

Compound Namehydroxymethyl 2-propyldodecanoate
PubChem CID175526822
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Namehydroxymethyl 2-propyldodecanoate
SMILESCCCCCCCCCCC(CCC)C(=O)OCO
InChIInChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-13-15(12-4-2)16(18)19-14-17/h15,17H,3-14H2,1-2H3
InChIKeyPDGAVTDKOQQFJA-UHFFFAOYSA-N
XLogP4.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

propyl 2-propyldecanoate
CID 138561183
ethyl 2-(3-hydroxypropyl)octanoate
CID 57193425
2-propylnonanoyl 2-propylnonanoate
CID 54359138
ethyl 2-hexyloctanoate
CID 18373010
ethyl 2-dodecyltetradecanoate
CID 125289764
methyl 2-propyltetradecanoate
CID 174361538
2-propyldodecaneperoxoic acid
CID 23173793
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
tridecyl 2-hexadecylicosanoate
CID 159510432
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 2-propyldodecanoate?
The IUPAC name of hydroxymethyl 2-propyldodecanoate (CID 175526822) is hydroxymethyl 2-propyldodecanoate.
What is the SMILES notation for hydroxymethyl 2-propyldodecanoate?
The canonical SMILES for hydroxymethyl 2-propyldodecanoate is CCCCCCCCCCC(CCC)C(=O)OCO.
What is the InChIKey of hydroxymethyl 2-propyldodecanoate?
The InChIKey is PDGAVTDKOQQFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3/c1-3-5-6-7-8-9-10-11-13-15(12-4-2)16(18)19-14-17/h15,17H,3-14H2,1-2H3.
What are the key properties of hydroxymethyl 2-propyldodecanoate?
hydroxymethyl 2-propyldodecanoate has a molecular weight of 272.43 g/mol, XLogP of 4.43, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 2-propyldodecanoate is sourced from PubChem (CID 175526822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).