4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid

C17H24O4 — CID 118306854

IUPAC4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
SMILESCCCCC(CC)C(C)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-4-6-7-13(5-2)12(3)21-17(20)15-10-8-14(9-11-15)16(18)19/h8-13H,4-7H2,1-3H3,(H,18,19)
InChIKeyGKQKSWGUTFWPEK-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.15
Rot. Bonds8

About 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid

4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid (PubChem CID 118306854) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
PubChem CID118306854
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
SMILESCCCCC(CC)C(C)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H24O4/c1-4-6-7-13(5-2)12(3)21-17(20)15-10-8-14(9-11-15)16(18)19/h8-13H,4-7H2,1-3H3,(H,18,19)
InChIKeyGKQKSWGUTFWPEK-UHFFFAOYSA-N
XLogP4.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(6-propylheptadecan-7-yloxycarbonyl)benzoic acid
CID 155670784
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
CID 174716947
bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
CID 122459016
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
CID 102123438
4-hydroxybenzoic acid;3-methylheptane
CID 66663294
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
4-hexan-2-yloxybenzoic acid
CID 19593666
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid (CID 118306854) is 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid is CCCCC(CC)C(C)OC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid?
The InChIKey is GKQKSWGUTFWPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-4-6-7-13(5-2)12(3)21-17(20)15-10-8-14(9-11-15)16(18)19/h8-13H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid?
4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid has a molecular weight of 292.38 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 118306854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).