benzyl 2-methylhenicos-2-enoate

C29H48O2 — CID 174383758

IUPACbenzyl 2-methylhenicos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C29H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27(2)29(30)31-26-28-24-21-19-22-25-28/h19,21-25H,3-18,20,26H2,1-2H3
InChIKeyFTAHAFDJRHPCDO-UHFFFAOYSA-N
MW428.70 g/mol
LogP9.33
Rot. Bonds20

About benzyl 2-methylhenicos-2-enoate

benzyl 2-methylhenicos-2-enoate (PubChem CID 174383758) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is benzyl 2-methylhenicos-2-enoate.

Molecular Properties

Compound Namebenzyl 2-methylhenicos-2-enoate
PubChem CID174383758
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Namebenzyl 2-methylhenicos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCc1ccccc1
InChIInChI=1S/C29H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27(2)29(30)31-26-28-24-21-19-22-25-28/h19,21-25H,3-18,20,26H2,1-2H3
InChIKeyFTAHAFDJRHPCDO-UHFFFAOYSA-N
XLogP9.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 59.33
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-methyloct-2-enoate
CID 154247203
4-[[(Z)-2-methyloct-2-enoyl]oxymethyl]benzoic acid
CID 67661641
benzyl 2-methyl-4-phenylbut-2-enoate
CID 56992383
benzyl acetate;dodecane
CID 138609592
benzyl 4-chloro-2-methylbut-2-enoate
CID 85204494
phenyl 2-methyltetradec-2-eneperoxoate
CID 175701959
benzyl 2-oxodecanoate
CID 18370296
icosyl 2-methyltricos-2-enoate
CID 90881383
dodecyl 2-methylhenicos-2-enoate
CID 57172953
heptyl 2-methylhexadec-2-enoate
CID 174820936
propyl 2-methyltridec-2-enoate
CID 174821186
heptyl 2-methylundec-2-enoate
CID 174231744

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylhenicos-2-enoate?
The IUPAC name of benzyl 2-methylhenicos-2-enoate (CID 174383758) is benzyl 2-methylhenicos-2-enoate.
What is the SMILES notation for benzyl 2-methylhenicos-2-enoate?
The canonical SMILES for benzyl 2-methylhenicos-2-enoate is CCCCCCCCCCCCCCCCCCC=C(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylhenicos-2-enoate?
The InChIKey is FTAHAFDJRHPCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-27(2)29(30)31-26-28-24-21-19-22-25-28/h19,21-25H,3-18,20,26H2,1-2H3.
What are the key properties of benzyl 2-methylhenicos-2-enoate?
benzyl 2-methylhenicos-2-enoate has a molecular weight of 428.70 g/mol, XLogP of 9.33, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylhenicos-2-enoate is sourced from PubChem (CID 174383758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).