hexyl 3-(formyloxymethyl)-2-methylpentanoate

C14H26O4 — CID 20544580

IUPAChexyl 3-(formyloxymethyl)-2-methylpentanoate
SMILESCCCCCCOC(=O)C(C)C(CC)COC=O
InChIInChI=1S/C14H26O4/c1-4-6-7-8-9-18-14(16)12(3)13(5-2)10-17-11-15/h11-13H,4-10H2,1-3H3
InChIKeyOYGZUKGJMPTOBM-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.95
Rot. Bonds11

About hexyl 3-(formyloxymethyl)-2-methylpentanoate

hexyl 3-(formyloxymethyl)-2-methylpentanoate (PubChem CID 20544580) has the molecular formula C14H26O4 and a molecular weight of 258.36 g/mol. Its IUPAC name is hexyl 3-(formyloxymethyl)-2-methylpentanoate.

Molecular Properties

Compound Namehexyl 3-(formyloxymethyl)-2-methylpentanoate
PubChem CID20544580
Molecular FormulaC14H26O4
Molecular Weight258.36 g/mol
Exact Mass258.18
IUPAC Namehexyl 3-(formyloxymethyl)-2-methylpentanoate
SMILESCCCCCCOC(=O)C(C)C(CC)COC=O
InChIInChI=1S/C14H26O4/c1-4-6-7-8-9-18-14(16)12(3)13(5-2)10-17-11-15/h11-13H,4-10H2,1-3H3
InChIKeyOYGZUKGJMPTOBM-UHFFFAOYSA-N
XLogP2.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.95
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'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 3-(formyloxymethyl)-2-methylpentanoate?
The IUPAC name of hexyl 3-(formyloxymethyl)-2-methylpentanoate (CID 20544580) is hexyl 3-(formyloxymethyl)-2-methylpentanoate.
What is the SMILES notation for hexyl 3-(formyloxymethyl)-2-methylpentanoate?
The canonical SMILES for hexyl 3-(formyloxymethyl)-2-methylpentanoate is CCCCCCOC(=O)C(C)C(CC)COC=O.
What is the InChIKey of hexyl 3-(formyloxymethyl)-2-methylpentanoate?
The InChIKey is OYGZUKGJMPTOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4/c1-4-6-7-8-9-18-14(16)12(3)13(5-2)10-17-11-15/h11-13H,4-10H2,1-3H3.
What are the key properties of hexyl 3-(formyloxymethyl)-2-methylpentanoate?
hexyl 3-(formyloxymethyl)-2-methylpentanoate has a molecular weight of 258.36 g/mol, XLogP of 2.95, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 3-(formyloxymethyl)-2-methylpentanoate is sourced from PubChem (CID 20544580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).