ethane;4-propylbenzoic acid

C12H18O2 — CID 91047964

IUPACethane;4-propylbenzoic acid
SMILESCC.CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O2.C2H6/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2/h4-7H,2-3H2,1H3,(H,11,12);1-2H3
InChIKeyCSMQBIIZLRNQRS-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.36
Rot. Bonds3

About ethane;4-propylbenzoic acid

ethane;4-propylbenzoic acid (PubChem CID 91047964) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is ethane;4-propylbenzoic acid.

Molecular Properties

Compound Nameethane;4-propylbenzoic acid
PubChem CID91047964
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameethane;4-propylbenzoic acid
SMILESCC.CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H12O2.C2H6/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2/h4-7H,2-3H2,1H3,(H,11,12);1-2H3
InChIKeyCSMQBIIZLRNQRS-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,5S)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293611
(3R,5R)-heptane-3,5-diol;bis(4-propylbenzoic acid)
CID 121293695
CID 69445910
CID 69445910
4-butylbenzoic acid;zinc
CID 175174767
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
3-methylheptane-2,4-diol;bis(4-propylbenzoic acid)
CID 121293680
4-propylbenzoic acid;propyl 4-hydroxybenzoate
CID 158237935
4-[3-(ethylamino)-3-oxopropyl]benzoic acid
CID 83796764
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(2-hydroxyethyl)benzoic acid
CID 506062
cadmium(2+);bis(4-propylbenzoate)
CID 101299923

Frequently Asked Questions

What is the IUPAC name of ethane;4-propylbenzoic acid?
The IUPAC name of ethane;4-propylbenzoic acid (CID 91047964) is ethane;4-propylbenzoic acid.
What is the SMILES notation for ethane;4-propylbenzoic acid?
The canonical SMILES for ethane;4-propylbenzoic acid is CC.CCCc1ccc(C(=O)O)cc1.
What is the InChIKey of ethane;4-propylbenzoic acid?
The InChIKey is CSMQBIIZLRNQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2.C2H6/c1-2-3-8-4-6-9(7-5-8)10(11)12;1-2/h4-7H,2-3H2,1H3,(H,11,12);1-2H3.
What are the key properties of ethane;4-propylbenzoic acid?
ethane;4-propylbenzoic acid has a molecular weight of 194.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-propylbenzoic acid is sourced from PubChem (CID 91047964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).