heptyl 6-methoxyhexanoate

C14H28O3 — CID 134561585

IUPACheptyl 6-methoxyhexanoate
SMILESCCCCCCCOC(=O)CCCCCOC
InChIInChI=1S/C14H28O3/c1-3-4-5-6-10-13-17-14(15)11-8-7-9-12-16-2/h3-13H2,1-2H3
InChIKeyUITJBVYOXIABHI-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.71
Rot. Bonds12

About heptyl 6-methoxyhexanoate

heptyl 6-methoxyhexanoate (PubChem CID 134561585) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is heptyl 6-methoxyhexanoate.

Molecular Properties

Compound Nameheptyl 6-methoxyhexanoate
PubChem CID134561585
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Nameheptyl 6-methoxyhexanoate
SMILESCCCCCCCOC(=O)CCCCCOC
InChIInChI=1S/C14H28O3/c1-3-4-5-6-10-13-17-14(15)11-8-7-9-12-16-2/h3-13H2,1-2H3
InChIKeyUITJBVYOXIABHI-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 8-methoxyoctanoate
CID 155647547
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
2-methoxyethyl octanoate
CID 14009347
dipentyl pentadecanedioate
CID 87116442
8-undecanoyloxyoctyl undecanoate
CID 90370349
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855
nonyl heptanoate
CID 53437836
hexadecyl dotriacontanoate
CID 71587965

Frequently Asked Questions

What is the IUPAC name of heptyl 6-methoxyhexanoate?
The IUPAC name of heptyl 6-methoxyhexanoate (CID 134561585) is heptyl 6-methoxyhexanoate.
What is the SMILES notation for heptyl 6-methoxyhexanoate?
The canonical SMILES for heptyl 6-methoxyhexanoate is CCCCCCCOC(=O)CCCCCOC.
What is the InChIKey of heptyl 6-methoxyhexanoate?
The InChIKey is UITJBVYOXIABHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-3-4-5-6-10-13-17-14(15)11-8-7-9-12-16-2/h3-13H2,1-2H3.
What are the key properties of heptyl 6-methoxyhexanoate?
heptyl 6-methoxyhexanoate has a molecular weight of 244.37 g/mol, XLogP of 3.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 6-methoxyhexanoate is sourced from PubChem (CID 134561585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).