methyl 2-methoxy-6-pentadec-1-enylbenzoate

C24H38O3 — CID 68929291

IUPACmethyl 2-methoxy-6-pentadec-1-enylbenzoate
SMILESCCCCCCCCCCCCCC=Cc1cccc(OC)c1C(=O)OC
InChIInChI=1S/C24H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(26-2)23(21)24(25)27-3/h16-20H,4-15H2,1-3H3
InChIKeyQCNBPRFWTPPFAS-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.20
Rot. Bonds15

About methyl 2-methoxy-6-pentadec-1-enylbenzoate

methyl 2-methoxy-6-pentadec-1-enylbenzoate (PubChem CID 68929291) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is methyl 2-methoxy-6-pentadec-1-enylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6-pentadec-1-enylbenzoate
PubChem CID68929291
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Namemethyl 2-methoxy-6-pentadec-1-enylbenzoate
SMILESCCCCCCCCCCCCCC=Cc1cccc(OC)c1C(=O)OC
InChIInChI=1S/C24H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(26-2)23(21)24(25)27-3/h16-20H,4-15H2,1-3H3
InChIKeyQCNBPRFWTPPFAS-UHFFFAOYSA-N
XLogP7.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-dodec-1-enyl-6-methoxybenzoate
CID 57400170
methyl 2-methoxy-6-[(E)-6-phenylhex-1-enyl]benzoate
CID 46735447
methyl 4-oct-1-enyl-1-benzothiophene-2-carboxylate
CID 139630470
2-(4-hydroxybut-1-enyl)-6-methoxybenzoic acid
CID 170477137
methyl 3-[(E)-hept-1-enyl]benzoate
CID 11148980
methyl 3-henicos-1-enyl-1H-pyrrole-2-carboxylate
CID 162800600
methyl 2-formyl-6-methoxybenzoate
CID 12730360
methyl 2-acetyloxy-6-[(Z)-pentadec-8-enyl]benzoate
CID 44575479
2-methyl-3-pentadec-1-enylphenol
CID 69052424
ethyl 2-hexadec-1-enylbenzoate
CID 57037855
3-hept-1-enyl-2-methylphenol
CID 140713587
3-dec-1-enylbenzene-1,2-diol
CID 139606028

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6-pentadec-1-enylbenzoate?
The IUPAC name of methyl 2-methoxy-6-pentadec-1-enylbenzoate (CID 68929291) is methyl 2-methoxy-6-pentadec-1-enylbenzoate.
What is the SMILES notation for methyl 2-methoxy-6-pentadec-1-enylbenzoate?
The canonical SMILES for methyl 2-methoxy-6-pentadec-1-enylbenzoate is CCCCCCCCCCCCCC=Cc1cccc(OC)c1C(=O)OC.
What is the InChIKey of methyl 2-methoxy-6-pentadec-1-enylbenzoate?
The InChIKey is QCNBPRFWTPPFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(26-2)23(21)24(25)27-3/h16-20H,4-15H2,1-3H3.
What are the key properties of methyl 2-methoxy-6-pentadec-1-enylbenzoate?
methyl 2-methoxy-6-pentadec-1-enylbenzoate has a molecular weight of 374.57 g/mol, XLogP of 7.20, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-6-pentadec-1-enylbenzoate is sourced from PubChem (CID 68929291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).