benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate

C16H22O3 — CID 167995538

IUPACbenzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate
SMILESCC(C)=CCC(C(=O)OCc1ccccc1)C(C)O
InChIInChI=1S/C16H22O3/c1-12(2)9-10-15(13(3)17)16(18)19-11-14-7-5-4-6-8-14/h4-9,13,15,17H,10-11H2,1-3H3
InChIKeyXCPVJYJXWSERTN-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.08
Rot. Bonds6

About benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate

benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate (PubChem CID 167995538) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate.

Molecular Properties

Compound Namebenzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate
PubChem CID167995538
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namebenzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate
SMILESCC(C)=CCC(C(=O)OCc1ccccc1)C(C)O
InChIInChI=1S/C16H22O3/c1-12(2)9-10-15(13(3)17)16(18)19-11-14-7-5-4-6-8-14/h4-9,13,15,17H,10-11H2,1-3H3
InChIKeyXCPVJYJXWSERTN-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl (2S,3S)-2-amino-3-hydroxybutanoate;hydrochloride
CID 119032008
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl 3-hydroxy-2-methyl-3-phenylmethoxypropanoate
CID 167055654
benzyl (2S,3R)-2-carbamoyl-3-hydroxybutanoate
CID 22843274
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
benzyl 2-amino-2-hydroxyacetate
CID 123342440
dibenzyl 2-(3-methylbutylidene)propanedioate
CID 68653947

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate?
The IUPAC name of benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate (CID 167995538) is benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate.
What is the SMILES notation for benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate?
The canonical SMILES for benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate is CC(C)=CCC(C(=O)OCc1ccccc1)C(C)O.
What is the InChIKey of benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate?
The InChIKey is XCPVJYJXWSERTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-12(2)9-10-15(13(3)17)16(18)19-11-14-7-5-4-6-8-14/h4-9,13,15,17H,10-11H2,1-3H3.
What are the key properties of benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate?
benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate has a molecular weight of 262.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1-hydroxyethyl)-5-methylhex-4-enoate is sourced from PubChem (CID 167995538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).