benzyl 2-methylhex-5-enoate

C14H18O2 — CID 14713099

IUPACbenzyl 2-methylhex-5-enoate
SMILESC=CCCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-3-4-8-12(2)14(15)16-11-13-9-6-5-7-10-13/h3,5-7,9-10,12H,1,4,8,11H2,2H3
InChIKeyHFYIMGIPPHJMKD-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.33
Rot. Bonds6

About benzyl 2-methylhex-5-enoate

benzyl 2-methylhex-5-enoate (PubChem CID 14713099) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is benzyl 2-methylhex-5-enoate.

Molecular Properties

Compound Namebenzyl 2-methylhex-5-enoate
PubChem CID14713099
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namebenzyl 2-methylhex-5-enoate
SMILESC=CCCC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-3-4-8-12(2)14(15)16-11-13-9-6-5-7-10-13/h3,5-7,9-10,12H,1,4,8,11H2,2H3
InChIKeyHFYIMGIPPHJMKD-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(phenylmethoxycarbonylamino)hex-5-enoic acid
CID 11311574
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
benzyl 3-(2-but-3-enoxyethylamino)-2-methylpropanoate
CID 106401798
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
3-amino-2-phenylmethoxyoct-7-en-4-one
CID 165464919
benzyl (2S)-2-aminopropanoate
CID 726858
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylhex-5-enoate?
The IUPAC name of benzyl 2-methylhex-5-enoate (CID 14713099) is benzyl 2-methylhex-5-enoate.
What is the SMILES notation for benzyl 2-methylhex-5-enoate?
The canonical SMILES for benzyl 2-methylhex-5-enoate is C=CCCC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylhex-5-enoate?
The InChIKey is HFYIMGIPPHJMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-4-8-12(2)14(15)16-11-13-9-6-5-7-10-13/h3,5-7,9-10,12H,1,4,8,11H2,2H3.
What are the key properties of benzyl 2-methylhex-5-enoate?
benzyl 2-methylhex-5-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylhex-5-enoate is sourced from PubChem (CID 14713099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).