benzyl 3,3-dimethylhept-6-enoate

C16H22O2 — CID 158520959

IUPACbenzyl 3,3-dimethylhept-6-enoate
SMILESC=CCCC(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C16H22O2/c1-4-5-11-16(2,3)12-15(17)18-13-14-9-7-6-8-10-14/h4,6-10H,1,5,11-13H2,2-3H3
InChIKeyPWPQENWETYZULV-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.11
Rot. Bonds7

About benzyl 3,3-dimethylhept-6-enoate

benzyl 3,3-dimethylhept-6-enoate (PubChem CID 158520959) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is benzyl 3,3-dimethylhept-6-enoate.

Molecular Properties

Compound Namebenzyl 3,3-dimethylhept-6-enoate
PubChem CID158520959
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namebenzyl 3,3-dimethylhept-6-enoate
SMILESC=CCCC(C)(C)CC(=O)OCc1ccccc1
InChIInChI=1S/C16H22O2/c1-4-5-11-16(2,3)12-15(17)18-13-14-9-7-6-8-10-14/h4,6-10H,1,5,11-13H2,2-3H3
InChIKeyPWPQENWETYZULV-UHFFFAOYSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.11
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

benzyl 3,3-dimethylpent-4-enoate
CID 13236797
benzyl 6-[3-(4,4-dimethyl-6-oxo-6-phenylmethoxyhexyl)sulfanylpropylsulfanyl]-3,3-dimethylhexanoate
CID 20633601
benzyl (3S)-3-methyl-3-(2-phenylethyl)pent-4-enoate
CID 132522279
benzyl N-(2-methylhex-5-en-2-yl)-N-prop-2-enylcarbamate
CID 118230381
benzyl but-3-enoate
CID 11019385
benzyl pent-4-enoate;pent-4-enoic acid
CID 160968601
benzyl 3,3,4-trimethylpentanoate
CID 162413973
benzyl 4-amino-3,3-dimethyl-4-oxobutanoate
CID 160826290
benzyl 3,3-dimethoxybutanoate
CID 134185532
benzyl 2-[but-3-enyl(ethyl)amino]acetate
CID 178116001
ethyl 2-phenylmethoxy-2-(trifluoromethyl)hex-5-enoate
CID 162772865
benzyl 5-[2-(3,3-dimethyl-5-oxopentyl)sulfanylethylsulfinyl]-3,3-dimethylpentanoate
CID 142135612

Frequently Asked Questions

What is the IUPAC name of benzyl 3,3-dimethylhept-6-enoate?
The IUPAC name of benzyl 3,3-dimethylhept-6-enoate (CID 158520959) is benzyl 3,3-dimethylhept-6-enoate.
What is the SMILES notation for benzyl 3,3-dimethylhept-6-enoate?
The canonical SMILES for benzyl 3,3-dimethylhept-6-enoate is C=CCCC(C)(C)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3,3-dimethylhept-6-enoate?
The InChIKey is PWPQENWETYZULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-4-5-11-16(2,3)12-15(17)18-13-14-9-7-6-8-10-14/h4,6-10H,1,5,11-13H2,2-3H3.
What are the key properties of benzyl 3,3-dimethylhept-6-enoate?
benzyl 3,3-dimethylhept-6-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,3-dimethylhept-6-enoate is sourced from PubChem (CID 158520959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).