4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid

C13H16O4 — CID 23468115

IUPAC4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCC2OCCO2)cc1
InChIInChI=1S/C13H16O4/c14-13(15)11-6-4-10(5-7-11)2-1-3-12-16-8-9-17-12/h4-7,12H,1-3,8-9H2,(H,14,15)
InChIKeyHJBWEXRJNXCRGF-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.08
Rot. Bonds5

About 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid

4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid (PubChem CID 23468115) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid
PubChem CID23468115
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid
SMILESO=C(O)c1ccc(CCCC2OCCO2)cc1
InChIInChI=1S/C13H16O4/c14-13(15)11-6-4-10(5-7-11)2-1-3-12-16-8-9-17-12/h4-7,12H,1-3,8-9H2,(H,14,15)
InChIKeyHJBWEXRJNXCRGF-UHFFFAOYSA-N
XLogP2.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid
CID 150255724
4-[2-(oxan-4-yl)ethyl]benzoic acid
CID 134814520
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405
2-(1,3-dioxolan-2-yl)-1-(4-propylphenyl)ethanone
CID 66570608
1-(1,3-dioxolan-2-yl)-7-phenylheptan-3-one
CID 163679114
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-(4-iodobutyl)benzoic acid
CID 86118519
4-[3-[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-[1,4]dioxino[2,3-c]pyridin-6-yl]-3-oxopropyl]benzoic acid
CID 154868443
bis[4-[2-(oxiran-2-yl)ethyl]phenyl]methanone
CID 22123760
4-(2-hydroxyethyl)benzoic acid
CID 506062

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid?
The IUPAC name of 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid (CID 23468115) is 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid.
What is the SMILES notation for 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid?
The canonical SMILES for 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid is O=C(O)c1ccc(CCCC2OCCO2)cc1.
What is the InChIKey of 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid?
The InChIKey is HJBWEXRJNXCRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-13(15)11-6-4-10(5-7-11)2-1-3-12-16-8-9-17-12/h4-7,12H,1-3,8-9H2,(H,14,15).
What are the key properties of 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid?
4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxolan-2-yl)propyl]benzoic acid is sourced from PubChem (CID 23468115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).