benzyl (3R)-3-(hydroxymethyl)hex-5-enoate

C14H18O3 — CID 58474144

IUPACbenzyl (3R)-3-(hydroxymethyl)hex-5-enoate
SMILESC=CC[C@@H](CO)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-6-13(10-15)9-14(16)17-11-12-7-4-3-5-8-12/h2-5,7-8,13,15H,1,6,9-11H2/t13-/m1/s1
InChIKeyIUDTXQXPOCTMLX-CYBMUJFWSA-N
MW234.30 g/mol
LogP2.30
Rot. Bonds7

About benzyl (3R)-3-(hydroxymethyl)hex-5-enoate

benzyl (3R)-3-(hydroxymethyl)hex-5-enoate (PubChem CID 58474144) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is benzyl (3R)-3-(hydroxymethyl)hex-5-enoate.

Molecular Properties

Compound Namebenzyl (3R)-3-(hydroxymethyl)hex-5-enoate
PubChem CID58474144
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namebenzyl (3R)-3-(hydroxymethyl)hex-5-enoate
SMILESC=CC[C@@H](CO)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O3/c1-2-6-13(10-15)9-14(16)17-11-12-7-4-3-5-8-12/h2-5,7-8,13,15H,1,6,9-11H2/t13-/m1/s1
InChIKeyIUDTXQXPOCTMLX-CYBMUJFWSA-N
XLogP2.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.30
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 (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl but-3-enoate
CID 11019385
benzyl (3R)-3-hydroxypent-4-enoate
CID 101049169
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678
benzyl 3-(furan-2-yl)hex-5-enoate
CID 134916819
benzyl (2S)-2-aminopent-4-enoate;hydrochloride
CID 67440277
benzyl 3-(2,5-difluorobenzoyl)hex-5-enoate
CID 159175637
dibenzyl 3-hydroxypentanedioate
CID 23067924
1-O-benzyl 4-O-prop-2-enyl (2R)-2-aminobutanedioate
CID 11780340
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
7-O-benzyl 1-O-tert-butyl (3R)-3-(hydroxymethyl)heptanedioate
CID 58234339

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-(hydroxymethyl)hex-5-enoate?
The IUPAC name of benzyl (3R)-3-(hydroxymethyl)hex-5-enoate (CID 58474144) is benzyl (3R)-3-(hydroxymethyl)hex-5-enoate.
What is the SMILES notation for benzyl (3R)-3-(hydroxymethyl)hex-5-enoate?
The canonical SMILES for benzyl (3R)-3-(hydroxymethyl)hex-5-enoate is C=CC[C@@H](CO)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3R)-3-(hydroxymethyl)hex-5-enoate?
The InChIKey is IUDTXQXPOCTMLX-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-6-13(10-15)9-14(16)17-11-12-7-4-3-5-8-12/h2-5,7-8,13,15H,1,6,9-11H2/t13-/m1/s1.
What are the key properties of benzyl (3R)-3-(hydroxymethyl)hex-5-enoate?
benzyl (3R)-3-(hydroxymethyl)hex-5-enoate has a molecular weight of 234.30 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-(hydroxymethyl)hex-5-enoate is sourced from PubChem (CID 58474144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).