benzyl 3,3-dimethylpent-4-enoate

C14H18O2 — CID 13236797

IUPACbenzyl 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-4-14(2,3)10-13(15)16-11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3
InChIKeyKTTWBXNQECIUKC-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.33
Rot. Bonds5

About benzyl 3,3-dimethylpent-4-enoate

benzyl 3,3-dimethylpent-4-enoate (PubChem CID 13236797) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is benzyl 3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namebenzyl 3,3-dimethylpent-4-enoate
PubChem CID13236797
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Namebenzyl 3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C14H18O2/c1-4-14(2,3)10-13(15)16-11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3
InChIKeyKTTWBXNQECIUKC-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
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

(3-phenoxyphenyl)methyl 3,3-dimethylpent-4-enoate
CID 13305232
benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
CID 132522279
benzyl 3,3-dimethylhept-6-enoate
CID 158520959
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl but-3-enoate
CID 11019385
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
benzyl (4E)-4-amino-4-hydroxyimino-3,3-dimethylbutanoate
CID 123384923
tribenzyl 2-aminopropane-1,2,3-tricarboxylate
CID 44511346
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl (3S)-3-hydroxypent-4-enoate
CID 141136678

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethylpent-4-enoate?
The IUPAC name of benzyl 3,3-dimethylpent-4-enoate (CID 13236797) is benzyl 3,3-dimethylpent-4-enoate.
What is the SMILES notation for benzyl 3,3-dimethylpent-4-enoate?
The canonical SMILES for benzyl 3,3-dimethylpent-4-enoate is C=CC(C)(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,3-dimethylpent-4-enoate?
The InChIKey is KTTWBXNQECIUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-14(2,3)10-13(15)16-11-12-8-6-5-7-9-12/h4-9H,1,10-11H2,2-3H3.
What are the key properties of benzyl 3,3-dimethylpent-4-enoate?
benzyl 3,3-dimethylpent-4-enoate has a molecular weight of 218.30 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethylpent-4-enoate is sourced from PubChem (CID 13236797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).