methyl 4-[(3R)-hex-5-en-3-yl]benzoate

C14H18O2 — CID 129405819

IUPACmethyl 4-[(3R)-hex-5-en-3-yl]benzoate
SMILESC=CC[C@@H](CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O2/c1-4-6-11(5-2)12-7-9-13(10-8-12)14(15)16-3/h4,7-11H,1,5-6H2,2-3H3/t11-/m1/s1
InChIKeyOASLBFGQIQOFJO-LLVKDONJSA-N
MW218.30 g/mol
LogP3.54
Rot. Bonds5

About methyl 4-[(3R)-hex-5-en-3-yl]benzoate

methyl 4-[(3R)-hex-5-en-3-yl]benzoate (PubChem CID 129405819) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is methyl 4-[(3R)-hex-5-en-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-hex-5-en-3-yl]benzoate
PubChem CID129405819
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namemethyl 4-[(3R)-hex-5-en-3-yl]benzoate
SMILESC=CC[C@@H](CC)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H18O2/c1-4-6-11(5-2)12-7-9-13(10-8-12)14(15)16-3/h4,7-11H,1,5-6H2,2-3H3/t11-/m1/s1
InChIKeyOASLBFGQIQOFJO-LLVKDONJSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.54
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

methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-[(3S)-pent-1-en-3-yl]benzoate
CID 11344737
ethane;1-hex-5-en-3-yl-4-methoxybenzene
CID 142172169
methyl 4-[(1R)-1-aminoprop-2-enyl]benzoate;hydrochloride
CID 171212672
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
methyl 3-(4-hydroxyphenyl)hex-5-enoate
CID 72533954
4-[5-(4-methoxycarbonylphenyl)hexan-3-yl]benzenesulfonic acid
CID 23382737
methyl 2-(3-phenylhex-5-enoylsulfanyl)benzoate
CID 10854653
methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-[(1S)-1-hydroxy-2,2-dimethylbut-3-enyl]benzoate
CID 101471221
methyl 4-[(1R)-2,2-difluoro-1-hydroxybut-3-enyl]benzoate
CID 125474515

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-hex-5-en-3-yl]benzoate?
The IUPAC name of methyl 4-[(3R)-hex-5-en-3-yl]benzoate (CID 129405819) is methyl 4-[(3R)-hex-5-en-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R)-hex-5-en-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3R)-hex-5-en-3-yl]benzoate is C=CC[C@@H](CC)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(3R)-hex-5-en-3-yl]benzoate?
The InChIKey is OASLBFGQIQOFJO-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-6-11(5-2)12-7-9-13(10-8-12)14(15)16-3/h4,7-11H,1,5-6H2,2-3H3/t11-/m1/s1.
What are the key properties of methyl 4-[(3R)-hex-5-en-3-yl]benzoate?
methyl 4-[(3R)-hex-5-en-3-yl]benzoate has a molecular weight of 218.30 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-hex-5-en-3-yl]benzoate is sourced from PubChem (CID 129405819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).