4-(4-nonylphenoxy)butanoate

C19H29O3- — CID 22965467

IUPAC4-(4-nonylphenoxy)butanoate
SMILESCCCCCCCCCc1ccc(OCCCC(=O)[O-])cc1
InChIInChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-10-17-12-14-18(15-13-17)22-16-9-11-19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)/p-1
InChIKeyACYAXNPFLWUKAH-UHFFFAOYSA-M
MW305.44 g/mol
LogP3.89
Rot. Bonds13

About 4-(4-nonylphenoxy)butanoate

4-(4-nonylphenoxy)butanoate (PubChem CID 22965467) has the molecular formula C19H29O3- and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-(4-nonylphenoxy)butanoate.

Molecular Properties

Compound Name4-(4-nonylphenoxy)butanoate
PubChem CID22965467
Molecular FormulaC19H29O3-
Molecular Weight305.44 g/mol
Exact Mass305.21
IUPAC Name4-(4-nonylphenoxy)butanoate
SMILESCCCCCCCCCc1ccc(OCCCC(=O)[O-])cc1
InChIInChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-10-17-12-14-18(15-13-17)22-16-9-11-19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)/p-1
InChIKeyACYAXNPFLWUKAH-UHFFFAOYSA-M
XLogP3.89
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.89
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

sodium 6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoate
CID 102039493
4-[4-[(4-dodecylphenyl)diazenyl]phenoxy]butanoic acid
CID 86173212
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
1-hexoxy-4-pentylbenzene
CID 54277450
2-(4-pentoxyphenyl)acetate
CID 7009494
4-(4-ethoxyphenoxy)butanoate
CID 2392386
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
11-[4-[(4-pentylphenyl)diazenyl]phenoxy]undecanoic acid
CID 101447317
6-[4-[(4-octylphenyl)diazenyl]phenoxy]hexanoic acid
CID 56996290
calcium bis(2-(4-nonylphenoxy)ethoxy-oxido-oxophosphanium)
CID 169488118
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of 4-(4-nonylphenoxy)butanoate?
The IUPAC name of 4-(4-nonylphenoxy)butanoate (CID 22965467) is 4-(4-nonylphenoxy)butanoate.
What is the SMILES notation for 4-(4-nonylphenoxy)butanoate?
The canonical SMILES for 4-(4-nonylphenoxy)butanoate is CCCCCCCCCc1ccc(OCCCC(=O)[O-])cc1.
What is the InChIKey of 4-(4-nonylphenoxy)butanoate?
The InChIKey is ACYAXNPFLWUKAH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30O3/c1-2-3-4-5-6-7-8-10-17-12-14-18(15-13-17)22-16-9-11-19(20)21/h12-15H,2-11,16H2,1H3,(H,20,21)/p-1.
What are the key properties of 4-(4-nonylphenoxy)butanoate?
4-(4-nonylphenoxy)butanoate has a molecular weight of 305.44 g/mol, XLogP of 3.89, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nonylphenoxy)butanoate is sourced from PubChem (CID 22965467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).