methyl 4-dec-4-enoxybenzoate

C18H26O3 — CID 54171291

IUPACmethyl 4-dec-4-enoxybenzoate
SMILESCCCCCC=CCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20-2/h7-8,11-14H,3-6,9-10,15H2,1-2H3
InChIKeyOVFIADAFWYJCPX-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.77
Rot. Bonds10

About methyl 4-dec-4-enoxybenzoate

methyl 4-dec-4-enoxybenzoate (PubChem CID 54171291) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is methyl 4-dec-4-enoxybenzoate.

Molecular Properties

Compound Namemethyl 4-dec-4-enoxybenzoate
PubChem CID54171291
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Namemethyl 4-dec-4-enoxybenzoate
SMILESCCCCCC=CCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20-2/h7-8,11-14H,3-6,9-10,15H2,1-2H3
InChIKeyOVFIADAFWYJCPX-UHFFFAOYSA-N
XLogP4.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(E)-dec-4-enoxy]benzoate
CID 18521044
methyl 4-[4-[(Z)-octadec-9-enoxy]phenyl]benzoate
CID 70012153
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-[[2-oxo-2-(4-pentoxyphenyl)ethyl]carbamoyl]benzoate
CID 58428313
methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
methyl 4-[5-(4-octoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 21182349
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-octoxybenzoate
CID 18955745
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081

Frequently Asked Questions

What is the IUPAC name of methyl 4-dec-4-enoxybenzoate?
The IUPAC name of methyl 4-dec-4-enoxybenzoate (CID 54171291) is methyl 4-dec-4-enoxybenzoate.
What is the SMILES notation for methyl 4-dec-4-enoxybenzoate?
The canonical SMILES for methyl 4-dec-4-enoxybenzoate is CCCCCC=CCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-dec-4-enoxybenzoate?
The InChIKey is OVFIADAFWYJCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-4-5-6-7-8-9-10-15-21-17-13-11-16(12-14-17)18(19)20-2/h7-8,11-14H,3-6,9-10,15H2,1-2H3.
What are the key properties of methyl 4-dec-4-enoxybenzoate?
methyl 4-dec-4-enoxybenzoate has a molecular weight of 290.40 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-dec-4-enoxybenzoate is sourced from PubChem (CID 54171291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).