3-(3-heptoxypropoxy)benzoic acid

C17H26O4 — CID 63530132

IUPAC3-(3-heptoxypropoxy)benzoic acid
SMILESCCCCCCCOCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H26O4/c1-2-3-4-5-6-11-20-12-8-13-21-16-10-7-9-15(14-16)17(18)19/h7,9-10,14H,2-6,8,11-13H2,1H3,(H,18,19)
InChIKeyPYLAZWXAYHPBEL-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.14
Rot. Bonds12

About 3-(3-heptoxypropoxy)benzoic acid

3-(3-heptoxypropoxy)benzoic acid (PubChem CID 63530132) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is 3-(3-heptoxypropoxy)benzoic acid.

Molecular Properties

Compound Name3-(3-heptoxypropoxy)benzoic acid
PubChem CID63530132
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name3-(3-heptoxypropoxy)benzoic acid
SMILESCCCCCCCOCCCOc1cccc(C(=O)O)c1
InChIInChI=1S/C17H26O4/c1-2-3-4-5-6-11-20-12-8-13-21-16-10-7-9-15(14-16)17(18)19/h7,9-10,14H,2-6,8,11-13H2,1H3,(H,18,19)
InChIKeyPYLAZWXAYHPBEL-UHFFFAOYSA-N
XLogP4.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-(5-butoxypentoxy)benzamide
CID 71713772
methyl 3-octoxybenzoate
CID 72706029
1-(3-henicosoxyphenyl)ethanone
CID 23127401
2,2-dimethyl-3-(3-octadecoxyphenyl)-3-oxopropanoic acid
CID 23036063
3-tetradecoxybenzoate
CID 168826216
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
benzoic acid;1-pentoxypentane
CID 70815519
3-(2-pentylsulfonylethoxy)benzoic acid
CID 107746545
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895

Frequently Asked Questions

What is the IUPAC name of 3-(3-heptoxypropoxy)benzoic acid?
The IUPAC name of 3-(3-heptoxypropoxy)benzoic acid (CID 63530132) is 3-(3-heptoxypropoxy)benzoic acid.
What is the SMILES notation for 3-(3-heptoxypropoxy)benzoic acid?
The canonical SMILES for 3-(3-heptoxypropoxy)benzoic acid is CCCCCCCOCCCOc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-heptoxypropoxy)benzoic acid?
The InChIKey is PYLAZWXAYHPBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-2-3-4-5-6-11-20-12-8-13-21-16-10-7-9-15(14-16)17(18)19/h7,9-10,14H,2-6,8,11-13H2,1H3,(H,18,19).
What are the key properties of 3-(3-heptoxypropoxy)benzoic acid?
3-(3-heptoxypropoxy)benzoic acid has a molecular weight of 294.39 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-heptoxypropoxy)benzoic acid is sourced from PubChem (CID 63530132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).