3-tetradecoxybenzoate

C21H33O3- — CID 168826216

IUPAC3-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)[O-])c1
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-20-16-14-15-19(18-20)21(22)23/h14-16,18H,2-13,17H2,1H3,(H,22,23)/p-1
InChIKeyPWLBFQWCBALQGW-UHFFFAOYSA-M
MW333.49 g/mol
LogP5.13
Rot. Bonds15

About 3-tetradecoxybenzoate

3-tetradecoxybenzoate (PubChem CID 168826216) has the molecular formula C21H33O3- and a molecular weight of 333.49 g/mol. Its IUPAC name is 3-tetradecoxybenzoate.

Molecular Properties

Compound Name3-tetradecoxybenzoate
PubChem CID168826216
Molecular FormulaC21H33O3-
Molecular Weight333.49 g/mol
Exact Mass333.24
IUPAC Name3-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1cccc(C(=O)[O-])c1
InChIInChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-20-16-14-15-19(18-20)21(22)23/h14-16,18H,2-13,17H2,1H3,(H,22,23)/p-1
InChIKeyPWLBFQWCBALQGW-UHFFFAOYSA-M
XLogP5.13
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.49
LogP ≤ 55.13
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-octoxybenzoate
CID 72706029
3-heptoxybenzohydrazide
CID 54793165
3-hexoxybenzohydrazide
CID 54793158
3-(3-heptoxypropoxy)benzoic acid
CID 63530132
3-[2-(dipropylazaniumyl)ethoxy]benzoate
CID 42339456
3-pentoxybenzohydrazide
CID 54793157
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063
1,3-dihexadecoxybenzene
CID 12686834
3-(5-butoxypentoxy)benzamide
CID 71713772

Frequently Asked Questions

What is the IUPAC name of 3-tetradecoxybenzoate?
The IUPAC name of 3-tetradecoxybenzoate (CID 168826216) is 3-tetradecoxybenzoate.
What is the SMILES notation for 3-tetradecoxybenzoate?
The canonical SMILES for 3-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-tetradecoxybenzoate?
The InChIKey is PWLBFQWCBALQGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-20-16-14-15-19(18-20)21(22)23/h14-16,18H,2-13,17H2,1H3,(H,22,23)/p-1.
What are the key properties of 3-tetradecoxybenzoate?
3-tetradecoxybenzoate has a molecular weight of 333.49 g/mol, XLogP of 5.13, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecoxybenzoate is sourced from PubChem (CID 168826216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).