methyl 3-octoxybenzoate

C16H24O3 — CID 72706029

IUPACmethyl 3-octoxybenzoate
SMILESCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-12-19-15-11-9-10-14(13-15)16(17)18-2/h9-11,13H,3-8,12H2,1-2H3
InChIKeyHFSFJXDYDUKYCA-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.21
Rot. Bonds9

About methyl 3-octoxybenzoate

methyl 3-octoxybenzoate (PubChem CID 72706029) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is methyl 3-octoxybenzoate.

Molecular Properties

Compound Namemethyl 3-octoxybenzoate
PubChem CID72706029
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Namemethyl 3-octoxybenzoate
SMILESCCCCCCCCOc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24O3/c1-3-4-5-6-7-8-12-19-15-11-9-10-14(13-15)16(17)18-2/h9-11,13H,3-8,12H2,1-2H3
InChIKeyHFSFJXDYDUKYCA-UHFFFAOYSA-N
XLogP4.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.21
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

1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
1-(3-henicosoxyphenyl)ethanone
CID 23127401
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride
CID 160948872
3-hexoxybenzohydrazide
CID 54793158
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-heptoxybenzohydrazide
CID 54793165
3-tetradecoxybenzoate
CID 168826216
methyl 3-ethoxybenzoate
CID 3267781
3-pentoxybenzohydrazide
CID 54793157

Frequently Asked Questions

What is the IUPAC name of methyl 3-octoxybenzoate?
The IUPAC name of methyl 3-octoxybenzoate (CID 72706029) is methyl 3-octoxybenzoate.
What is the SMILES notation for methyl 3-octoxybenzoate?
The canonical SMILES for methyl 3-octoxybenzoate is CCCCCCCCOc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-octoxybenzoate?
The InChIKey is HFSFJXDYDUKYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-3-4-5-6-7-8-12-19-15-11-9-10-14(13-15)16(17)18-2/h9-11,13H,3-8,12H2,1-2H3.
What are the key properties of methyl 3-octoxybenzoate?
methyl 3-octoxybenzoate has a molecular weight of 264.37 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-octoxybenzoate is sourced from PubChem (CID 72706029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).