[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate

C14H17BrO3 — CID 118056805

IUPAC[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
SMILESC=C(Br)C[C@H](CCCO)OC(=O)c1ccccc1
InChIInChI=1S/C14H17BrO3/c1-11(15)10-13(8-5-9-16)18-14(17)12-6-3-2-4-7-12/h2-4,6-7,13,16H,1,5,8-10H2/t13-/m0/s1
InChIKeyBEVOXAIVVWGHET-ZDUSSCGKSA-N
MW313.19 g/mol
LogP3.28
Rot. Bonds7

About [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate

[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate (PubChem CID 118056805) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate.

Molecular Properties

Compound Name[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
PubChem CID118056805
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
SMILESC=C(Br)C[C@H](CCCO)OC(=O)c1ccccc1
InChIInChI=1S/C14H17BrO3/c1-11(15)10-13(8-5-9-16)18-14(17)12-6-3-2-4-7-12/h2-4,6-7,13,16H,1,5,8-10H2/t13-/m0/s1
InChIKeyBEVOXAIVVWGHET-ZDUSSCGKSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(4R)-2-bromo-7-[tert-butyl(diphenyl)silyl]oxyhept-1-en-4-yl] benzoate;[(4R)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate
CID 159916435
1,7-dihydroxyheptan-3-yl benzoate
CID 174653580
1-hydroxypentan-3-yl benzoate
CID 66896563
bis(1,8-dihydroxyoctan-2-yl) benzene-1,4-dicarboxylate
CID 70212001
octan-3-yl benzoate
CID 12820016
[(3S)-5-bromo-1-[(2S,9R,12S)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 166933139
[2-bromo-8-[(3S,4S,9R)-4,8-dihydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
CID 144841308
[(3S)-5-bromo-1-[(1S,2S,4R,7S,9R,12S,14R,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 122546502
[(3R)-5-bromo-1-[(2S,4R,7S,9R,12S,14R,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 122545229
[(3R)-5-bromo-1-[(2S,9R,12S,16R)-4-(2-hydroxyethyl)-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-12-yl]hex-5-en-3-yl] benzoate
CID 146409148
decan-4-yl benzoate
CID 13141769
[(4S)-2-bromo-8-[(1S,3S,4S,5R,7S,9R,11R)-4-hydroxy-11-(2-hydroxyethyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-5-yl]-7-oxooct-1-en-4-yl] benzoate
CID 122545230

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
The IUPAC name of [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate (CID 118056805) is [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate.
What is the SMILES notation for [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
The canonical SMILES for [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate is C=C(Br)C[C@H](CCCO)OC(=O)c1ccccc1.
What is the InChIKey of [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
The InChIKey is BEVOXAIVVWGHET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-11(15)10-13(8-5-9-16)18-14(17)12-6-3-2-4-7-12/h2-4,6-7,13,16H,1,5,8-10H2/t13-/m0/s1.
What are the key properties of [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate?
[(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate has a molecular weight of 313.19 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-bromo-7-hydroxyhept-1-en-4-yl] benzoate is sourced from PubChem (CID 118056805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).