4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid

C21H27NO6 — CID 174594778

IUPAC4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid
SMILESCCC(CC)OC1CC(C(=O)O)C=C(OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C21H27NO6/c1-4-16(5-2)27-17-11-15(20(24)25)12-18(19(17)22-13(3)23)28-21(26)14-9-7-6-8-10-14/h6-10,12,15-17,19H,4-5,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLRHSLTLRGXOIPY-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.91
Rot. Bonds8

About 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid

4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid (PubChem CID 174594778) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid
PubChem CID174594778
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid
SMILESCCC(CC)OC1CC(C(=O)O)C=C(OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C21H27NO6/c1-4-16(5-2)27-17-11-15(20(24)25)12-18(19(17)22-13(3)23)28-21(26)14-9-7-6-8-10-14/h6-10,12,15-17,19H,4-5,11H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyLRHSLTLRGXOIPY-UHFFFAOYSA-N
XLogP2.91
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetamido-3-hydroxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid
CID 174579471
[(3S,4S)-4-hydroxyhexan-3-yl] benzoate
CID 101228669
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
CID 91077590
[(1S,2R,3S)-3-acetamido-2-bromocyclohexyl] benzoate
CID 101399928
1-hydroxypentan-3-yl benzoate
CID 66896563
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(3S,4R,5R)-4-acetamido-3-(diaminomethylideneamino)-5-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 46241290
[(3S,6S)-4-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 132988601
[(2S,3S,5R,6S)-5-acetamido-2-(bromomethyl)-6-methoxyoxan-3-yl] benzoate
CID 169443181
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
octan-3-yl benzoate
CID 12820016

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid (CID 174594778) is 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid is CCC(CC)OC1CC(C(=O)O)C=C(OC(=O)c2ccccc2)C1NC(C)=O.
What is the InChIKey of 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid?
The InChIKey is LRHSLTLRGXOIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-4-16(5-2)27-17-11-15(20(24)25)12-18(19(17)22-13(3)23)28-21(26)14-9-7-6-8-10-14/h6-10,12,15-17,19H,4-5,11H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid?
4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-benzoyloxy-5-pentan-3-yloxycyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 174594778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).