formyloxymethyl 2-pentylheptanoate

C14H26O4 — CID 166690820

IUPACformyloxymethyl 2-pentylheptanoate
SMILESCCCCCC(CCCCC)C(=O)OCOC=O
InChIInChI=1S/C14H26O4/c1-3-5-7-9-13(10-8-6-4-2)14(16)18-12-17-11-15/h11,13H,3-10,12H2,1-2H3
InChIKeyLWXMPZQAIYVFJT-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.44
Rot. Bonds12

About formyloxymethyl 2-pentylheptanoate

formyloxymethyl 2-pentylheptanoate (PubChem CID 166690820) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is formyloxymethyl 2-pentylheptanoate.

Molecular Properties

Compound Nameformyloxymethyl 2-pentylheptanoate
PubChem CID166690820
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Nameformyloxymethyl 2-pentylheptanoate
SMILESCCCCCC(CCCCC)C(=O)OCOC=O
InChIInChI=1S/C14H26O4/c1-3-5-7-9-13(10-8-6-4-2)14(16)18-12-17-11-15/h11,13H,3-10,12H2,1-2H3
InChIKeyLWXMPZQAIYVFJT-UHFFFAOYSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
germane;pentyl 2-pentylheptanoate
CID 173457558
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butyldocosanoate
CID 175080024
2-(2-hexyldecanoyloxy)acetic acid
CID 11659661

Frequently Asked Questions

What is the IUPAC name of formyloxymethyl 2-pentylheptanoate?
The IUPAC name of formyloxymethyl 2-pentylheptanoate (CID 166690820) is formyloxymethyl 2-pentylheptanoate.
What is the SMILES notation for formyloxymethyl 2-pentylheptanoate?
The canonical SMILES for formyloxymethyl 2-pentylheptanoate is CCCCCC(CCCCC)C(=O)OCOC=O.
What is the InChIKey of formyloxymethyl 2-pentylheptanoate?
The InChIKey is LWXMPZQAIYVFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-3-5-7-9-13(10-8-6-4-2)14(16)18-12-17-11-15/h11,13H,3-10,12H2,1-2H3.
What are the key properties of formyloxymethyl 2-pentylheptanoate?
formyloxymethyl 2-pentylheptanoate has a molecular weight of 258.36 g/mol, XLogP of 3.44, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formyloxymethyl 2-pentylheptanoate is sourced from PubChem (CID 166690820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).