3-(1-hydroxycyclobutyl)propyl benzoate

C14H18O3 — CID 90079959

IUPAC3-(1-hydroxycyclobutyl)propyl benzoate
SMILESO=C(OCCCC1(O)CCC1)c1ccccc1
InChIInChI=1S/C14H18O3/c15-13(12-6-2-1-3-7-12)17-11-5-10-14(16)8-4-9-14/h1-3,6-7,16H,4-5,8-11H2
InChIKeyYJVXFUNXZSMEAJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.54
Rot. Bonds5

About 3-(1-hydroxycyclobutyl)propyl benzoate

3-(1-hydroxycyclobutyl)propyl benzoate (PubChem CID 90079959) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(1-hydroxycyclobutyl)propyl benzoate.

Molecular Properties

Compound Name3-(1-hydroxycyclobutyl)propyl benzoate
PubChem CID90079959
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name3-(1-hydroxycyclobutyl)propyl benzoate
SMILESO=C(OCCCC1(O)CCC1)c1ccccc1
InChIInChI=1S/C14H18O3/c15-13(12-6-2-1-3-7-12)17-11-5-10-14(16)8-4-9-14/h1-3,6-7,16H,4-5,8-11H2
InChIKeyYJVXFUNXZSMEAJ-UHFFFAOYSA-N
XLogP2.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.54
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

5-oxopentyl benzoate
CID 569875
(111C)butyl benzoate
CID 11994383
3-(methylideneamino)propyl benzoate
CID 175865335
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-aminopropyl benzoate;ethane
CID 144783067
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
12-chlorododecyl benzoate
CID 89400525
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxycyclobutyl)propyl benzoate?
The IUPAC name of 3-(1-hydroxycyclobutyl)propyl benzoate (CID 90079959) is 3-(1-hydroxycyclobutyl)propyl benzoate.
What is the SMILES notation for 3-(1-hydroxycyclobutyl)propyl benzoate?
The canonical SMILES for 3-(1-hydroxycyclobutyl)propyl benzoate is O=C(OCCCC1(O)CCC1)c1ccccc1.
What is the InChIKey of 3-(1-hydroxycyclobutyl)propyl benzoate?
The InChIKey is YJVXFUNXZSMEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-13(12-6-2-1-3-7-12)17-11-5-10-14(16)8-4-9-14/h1-3,6-7,16H,4-5,8-11H2.
What are the key properties of 3-(1-hydroxycyclobutyl)propyl benzoate?
3-(1-hydroxycyclobutyl)propyl benzoate has a molecular weight of 234.30 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxycyclobutyl)propyl benzoate is sourced from PubChem (CID 90079959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).