N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide

C13H22BrNO3 — CID 91077590

IUPACN-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
SMILESCCC(CC)OC1C=C(Br)CC(O)C1NC(C)=O
InChIInChI=1S/C13H22BrNO3/c1-4-10(5-2)18-12-7-9(14)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)
InChIKeyHHSFFVVWQODKOC-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.11
Rot. Bonds5

About N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide

N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide (PubChem CID 91077590) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide.

Molecular Properties

Compound NameN-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
PubChem CID91077590
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC NameN-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide
SMILESCCC(CC)OC1C=C(Br)CC(O)C1NC(C)=O
InChIInChI=1S/C13H22BrNO3/c1-4-10(5-2)18-12-7-9(14)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16)
InChIKeyHHSFFVVWQODKOC-UHFFFAOYSA-N
XLogP2.11
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,5R,6R)-6-acetamido-3-methyl-5-pentan-3-yloxycyclohex-3-en-1-yl]acetic acid
CID 59076477
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
N-[6-(diaminomethylamino)-4-(dihydroxymethyl)-2-pentan-3-yloxycyclohex-3-en-1-yl]acetamide
CID 123674154
acetyloxymethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 177228402
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
2-[[(1S,5R,6R)-6-acetamido-3-methoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]amino]butanedioic acid
CID 155662971
tetradecyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 66863379
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-N-(trifluoromethylsulfonyl)cyclohexene-1-carboxamide
CID 118722038
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 10646105

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
The IUPAC name of N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide (CID 91077590) is N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide.
What is the SMILES notation for N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
The canonical SMILES for N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide is CCC(CC)OC1C=C(Br)CC(O)C1NC(C)=O.
What is the InChIKey of N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
The InChIKey is HHSFFVVWQODKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-4-10(5-2)18-12-7-9(14)6-11(17)13(12)15-8(3)16/h7,10-13,17H,4-6H2,1-3H3,(H,15,16).
What are the key properties of N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide?
N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide has a molecular weight of 320.23 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-6-hydroxy-2-pentan-3-yloxycyclohex-3-en-1-yl)acetamide is sourced from PubChem (CID 91077590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).