heptyl 3-methoxypropanoate

C11H22O3 — CID 101326094

IUPACheptyl 3-methoxypropanoate
SMILESCCCCCCCOC(=O)CCOC
InChIInChI=1S/C11H22O3/c1-3-4-5-6-7-9-14-11(12)8-10-13-2/h3-10H2,1-2H3
InChIKeyCYIKSVCHGCDUAB-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.54
Rot. Bonds9

About heptyl 3-methoxypropanoate

heptyl 3-methoxypropanoate (PubChem CID 101326094) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is heptyl 3-methoxypropanoate.

Molecular Properties

Compound Nameheptyl 3-methoxypropanoate
PubChem CID101326094
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Nameheptyl 3-methoxypropanoate
SMILESCCCCCCCOC(=O)CCOC
InChIInChI=1S/C11H22O3/c1-3-4-5-6-7-9-14-11(12)8-10-13-2/h3-10H2,1-2H3
InChIKeyCYIKSVCHGCDUAB-UHFFFAOYSA-N
XLogP2.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.54
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

4-O-(2-methoxyethyl) 1-O-tetradecyl butanedioate
CID 91694095
10-O-(2-methoxyethyl) 1-O-octadecyl decanedioate
CID 91738078
5-O-(2-methoxyethyl) 1-O-tetradecyl pentanedioate
CID 91706373
heptyl 6-methoxyhexanoate
CID 134561585
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
butyl 8-methoxyoctanoate
CID 155647547
2-methoxyethyl octanoate
CID 14009347
octyl 4-(2-methoxyethoxy)butanoate
CID 121469621
hexadecyl 4-(2-methoxyethoxy)butanoate
CID 121469419
octyl decanoate
CID 175814959

Frequently Asked Questions

What is the IUPAC name of heptyl 3-methoxypropanoate?
The IUPAC name of heptyl 3-methoxypropanoate (CID 101326094) is heptyl 3-methoxypropanoate.
What is the SMILES notation for heptyl 3-methoxypropanoate?
The canonical SMILES for heptyl 3-methoxypropanoate is CCCCCCCOC(=O)CCOC.
What is the InChIKey of heptyl 3-methoxypropanoate?
The InChIKey is CYIKSVCHGCDUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-3-4-5-6-7-9-14-11(12)8-10-13-2/h3-10H2,1-2H3.
What are the key properties of heptyl 3-methoxypropanoate?
heptyl 3-methoxypropanoate has a molecular weight of 202.29 g/mol, XLogP of 2.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-methoxypropanoate is sourced from PubChem (CID 101326094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).