4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate

C21H30O4 — CID 123269755

IUPAC4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate
SMILESO=C(OCCCCO)c1ccc(C(=O)C2CCCCCCCC2)cc1
InChIInChI=1S/C21H30O4/c22-15-7-8-16-25-21(24)19-13-11-18(12-14-19)20(23)17-9-5-3-1-2-4-6-10-17/h11-14,17,22H,1-10,15-16H2
InChIKeyRRIVSUOWWSTRMO-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.55
Rot. Bonds7

About 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate

4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate (PubChem CID 123269755) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate.

Molecular Properties

Compound Name4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate
PubChem CID123269755
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate
SMILESO=C(OCCCCO)c1ccc(C(=O)C2CCCCCCCC2)cc1
InChIInChI=1S/C21H30O4/c22-15-7-8-16-25-21(24)19-13-11-18(12-14-19)20(23)17-9-5-3-1-2-4-6-10-17/h11-14,17,22H,1-10,15-16H2
InChIKeyRRIVSUOWWSTRMO-UHFFFAOYSA-N
XLogP4.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
ethyl 4-(cyclopentanecarbonyl)benzoate
CID 24724161
12-hydroxydodecyl 4-[4-(12-hydroxydodecoxycarbonyl)phenyl]benzoate
CID 139669439
4-(5-hydroxypentoxycarbonyl)benzoic acid
CID 70119463
ethyl 4-(cyclobutanecarbonyl)benzoate
CID 24724122
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate;butane-1,4-diol;dimethyl benzene-1,4-dicarboxylate;methanol
CID 161159197
4-[4-(6-hydroxyhexoxycarbonyl)phenyl]benzoic acid
CID 57269652
4-hydroxybutyl 4-formylbenzoate
CID 88931744
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
4-hydroxybutyl pyridine-4-carboxylate
CID 126720845
4-O-(cyclohexylmethyl) 1-O-decyl benzene-1,4-dicarboxylate
CID 91700807
3-cyclooctylpropyl 4-bromobenzoate
CID 123141211

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate?
The IUPAC name of 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate (CID 123269755) is 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate.
What is the SMILES notation for 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate?
The canonical SMILES for 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate is O=C(OCCCCO)c1ccc(C(=O)C2CCCCCCCC2)cc1.
What is the InChIKey of 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate?
The InChIKey is RRIVSUOWWSTRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c22-15-7-8-16-25-21(24)19-13-11-18(12-14-19)20(23)17-9-5-3-1-2-4-6-10-17/h11-14,17,22H,1-10,15-16H2.
What are the key properties of 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate?
4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate has a molecular weight of 346.47 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate is sourced from PubChem (CID 123269755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).