benzyl 2-methyloct-2-enoate

C16H22O2 — CID 154247203

IUPACbenzyl 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-7-10-14(2)16(17)18-13-15-11-8-6-9-12-15/h6,8-12H,3-5,7,13H2,1-2H3
InChIKeyPBOPMLGBVQBSTN-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.26
Rot. Bonds7

About benzyl 2-methyloct-2-enoate

benzyl 2-methyloct-2-enoate (PubChem CID 154247203) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is benzyl 2-methyloct-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methyloct-2-enoate
PubChem CID154247203
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Namebenzyl 2-methyloct-2-enoate
SMILESCCCCCC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C16H22O2/c1-3-4-5-7-10-14(2)16(17)18-13-15-11-8-6-9-12-15/h6,8-12H,3-5,7,13H2,1-2H3
InChIKeyPBOPMLGBVQBSTN-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-methylhenicos-2-enoate
CID 174383758
4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid
CID 67661641
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
benzyl acetate;dodecane
CID 138609592
ethyl 2-methyl-5-phenylmethoxypent-2-enoate
CID 71337058
ethyl (E)-2-methyl-5-phenylmethoxypent-2-enoate
CID 11265152
phenyl 2-methyltetradec-2-eneperoxoate
CID 175701959
benzyl 3-ethoxy-2-methylprop-2-enoate
CID 70625989
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-methyl-5-phenoxypent-2-enoate;prop-2-enoic acid
CID 174943617
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyloct-2-enoate?
The IUPAC name of benzyl 2-methyloct-2-enoate (CID 154247203) is benzyl 2-methyloct-2-enoate.
What is the SMILES notation for benzyl 2-methyloct-2-enoate?
The canonical SMILES for benzyl 2-methyloct-2-enoate is CCCCCC=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methyloct-2-enoate?
The InChIKey is PBOPMLGBVQBSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-4-5-7-10-14(2)16(17)18-13-15-11-8-6-9-12-15/h6,8-12H,3-5,7,13H2,1-2H3.
What are the key properties of benzyl 2-methyloct-2-enoate?
benzyl 2-methyloct-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyloct-2-enoate is sourced from PubChem (CID 154247203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).