4-(5-methylheptan-2-yloxycarbonyl)benzoic acid

C16H22O4 — CID 174716947

IUPAC4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
SMILESCCC(C)CCC(C)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-4-11(2)5-6-12(3)20-16(19)14-9-7-13(8-10-14)15(17)18/h7-12H,4-6H2,1-3H3,(H,17,18)
InChIKeyZCYPAPVRFQLJFE-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.76
Rot. Bonds7

About 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid

4-(5-methylheptan-2-yloxycarbonyl)benzoic acid (PubChem CID 174716947) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid.

Molecular Properties

Compound Name4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
PubChem CID174716947
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-(5-methylheptan-2-yloxycarbonyl)benzoic acid
SMILESCCC(C)CCC(C)OC(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-4-11(2)5-6-12(3)20-16(19)14-9-7-13(8-10-14)15(17)18/h7-12H,4-6H2,1-3H3,(H,17,18)
InChIKeyZCYPAPVRFQLJFE-UHFFFAOYSA-N
XLogP3.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(5-hydroxypentan-2-yloxycarbonyl)phenyl]benzoic acid
CID 102123438
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
CID 118306854
[(2S)-pentan-2-yl] benzoate
CID 101019298
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
4-[(4S)-4-methylhexoxy]benzoic acid;hydrochloride
CID 67933335
(5-benzoyloxy-7-ethylnonan-2-yl) benzoate
CID 141062634
propan-2-yl 4-(2,6,10-trimethyldodecyl)benzoate
CID 140513479
butan-2-yl 4-methylbenzoate;ethane
CID 157040400
(5-hydroxy-5-methylhexan-2-yl) benzoate
CID 154709483
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621

Frequently Asked Questions

What is the IUPAC name of 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid?
The IUPAC name of 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid (CID 174716947) is 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid.
What is the SMILES notation for 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid?
The canonical SMILES for 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid is CCC(C)CCC(C)OC(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid?
The InChIKey is ZCYPAPVRFQLJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-4-11(2)5-6-12(3)20-16(19)14-9-7-13(8-10-14)15(17)18/h7-12H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid?
4-(5-methylheptan-2-yloxycarbonyl)benzoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylheptan-2-yloxycarbonyl)benzoic acid is sourced from PubChem (CID 174716947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).